3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid

C16H20N4O4 — CID 175427268

IUPAC3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(CCC(=O)O)Nc2ccc(C#N)cc2N1
InChIInChI=1S/C16H20N4O4/c1-15(2,3)24-14(23)20-16(7-6-13(21)22)18-11-5-4-10(9-17)8-12(11)19-16/h4-5,8,18-19H,6-7H2,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyZMAIUCBIPJZGCG-INIZCTEOSA-N
MW332.36 g/mol
LogP2.44
Rot. Bonds4

About 3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid

3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid (PubChem CID 175427268) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid
PubChem CID175427268
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(CCC(=O)O)Nc2ccc(C#N)cc2N1
InChIInChI=1S/C16H20N4O4/c1-15(2,3)24-14(23)20-16(7-6-13(21)22)18-11-5-4-10(9-17)8-12(11)19-16/h4-5,8,18-19H,6-7H2,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyZMAIUCBIPJZGCG-INIZCTEOSA-N
XLogP2.44
TPSA123.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid with MolForge

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Related Compounds

tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
tert-butyl N-[(3S)-7-cyano-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
CID 90351164
tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate
CID 46856381
tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832172
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate
CID 67540537
tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate
CID 118213920
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanoic acid
CID 56990247
tert-butyl N-[(4-cyano-2-fluorobenzoyl)amino]carbamate
CID 171840016
tert-butyl N-[3-(5-cyano-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 164907682
tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
CID 130270700
tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate
CID 169467497

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid (CID 175427268) is 3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid is CC(C)(C)OC(=O)N[C@@]1(CCC(=O)O)Nc2ccc(C#N)cc2N1.
What is the InChIKey of 3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid?
The InChIKey is ZMAIUCBIPJZGCG-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-15(2,3)24-14(23)20-16(7-6-13(21)22)18-11-5-4-10(9-17)8-12(11)19-16/h4-5,8,18-19H,6-7H2,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of 3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid?
3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid has a molecular weight of 332.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydrobenzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 175427268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).