Responsive image

Common name

(2S)-2-(methylamino)propanoic acid

IUPAC name

(2S)-2-(methylamino)propanoic acid

SMILES

CC(C(=O)O)NC

Common name

(2S)-2-(methylamino)propanoic acid

IUPAC name

(2S)-2-(methylamino)propanoic acid

SMILES

CC(C(=O)O)NC

INCHI

InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1

FORMULA

C4H9NO2

Responsive image

Common name

(2S)-2-(methylamino)propanoic acid

IUPAC name

(2S)-2-(methylamino)propanoic acid





Molecular weight

103.120

clogP

-0.665

clogS

-0.055

Frequency

0.0003





HBond Acceptor

2

HBond Donor

2

Total Polar
Surface Area

49.33

Number of Rings

0

Rotatable Bond

2

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00586 Lisinopril Responsive image Angiotensin-Converting Enzyme Inhibitors; Antihypertensive Agents; Cardiotonic Agents; Lipid Modifying Agents; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors, Plain; ACE Inhibitors and Diuretics; ACE Inhibitors and Calcium Channel Blockers; For the treatment of hypertension and symptomatic congestive heart failure. May be used in conjunction with thrombolytic agents, aspirin and/or β-blockers to improve survival in hemodynamically stable individuals following myocardial infarction. May be used to slow the progression of renal disease in hypertensive patients with diabetes mellitus and microalbuminuria or overt nephropathy.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
4pin_ligand_2_0.mol2 4pin 1 -6.06 [C@H](C(=O)O)([NH+](C)C)C 8
4msl_ligand_2_3.mol2 4msl 1 -6.01 [NH2+](C)[C@H](C(=O)O)C 7
1o86_ligand_2_35.mol2 1o86 1 -5.99 C[C@H]([NH2+]C)C(=O)O 7
2x91_ligand_2_2.mol2 2x91 1 -5.96 C[NH2+][C@H](C(=O)O)C 7
1tmn_ligand_2_39.mol2 1tmn 1 -5.94 [C@@H](C(=O)O)(C)[NH2+]C 7
2x95_ligand_2_0.mol2 2x95 1 -5.88 [NH2+]([C@H](C(=O)O)C)C 7
2c6n_ligand_2_2.mol2 2c6n 1 -5.80 C[NH2+][C@@H](C)C(=O)O 7
1j36_ligand_2_35.mol2 1j36 1 -5.79 C[NH2+][C@H](C(=O)O)C 7
109 , 11