(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H19N3O4 — CID 15176993

IUPAC(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C15H19N3O4/c1-15(2,3)22-14(21)18-11(13(19)20)8-12-16-9-6-4-5-7-10(9)17-12/h4-7,11H,8H2,1-3H3,(H,16,17)(H,18,21)(H,19,20)/t11-/m0/s1
InChIKeyVKYOVEGLCCXLBT-NSHDSACASA-N
MW305.33 g/mol
LogP2.08
Rot. Bonds4

About (2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 15176993) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is (2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID15176993
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C15H19N3O4/c1-15(2,3)22-14(21)18-11(13(19)20)8-12-16-9-6-4-5-7-10(9)17-12/h4-7,11H,8H2,1-3H3,(H,16,17)(H,18,21)(H,19,20)/t11-/m0/s1
InChIKeyVKYOVEGLCCXLBT-NSHDSACASA-N
XLogP2.08
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
CID 67236225
benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10670243
tert-butyl N-[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 67747066
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
3-(2-methoxycarbonyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880636
3-(2-methyl-4-phenylquinolin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58589599
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
4-(1H-benzimidazol-2-yl)-3-methylbutanoic acid
CID 12789249
3-(5-benzyl-2H-triazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68624848
(2S)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734475

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 15176993) is (2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is VKYOVEGLCCXLBT-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3O4/c1-15(2,3)22-14(21)18-11(13(19)20)8-12-16-9-6-4-5-7-10(9)17-12/h4-7,11H,8H2,1-3H3,(H,16,17)(H,18,21)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 305.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 15176993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).