2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid

C28H30N4O3 — CID 121454859

IUPAC2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCC(C)C(CNC(=O)c1ccc(CC(N)C(=O)O)cc1)c1ccc(-c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C28H30N4O3/c1-17(2)23(15-30-27(33)21-5-3-18(4-6-21)13-24(29)28(34)35)20-9-7-19(8-10-20)22-11-12-25-26(14-22)32-16-31-25/h3-12,14,16-17,23-24H,13,15,29H2,1-2H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyUXSVRKPMGVSDGN-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.35
Rot. Bonds9

About 2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid

2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 121454859) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid
PubChem CID121454859
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCC(C)C(CNC(=O)c1ccc(CC(N)C(=O)O)cc1)c1ccc(-c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C28H30N4O3/c1-17(2)23(15-30-27(33)21-5-3-18(4-6-21)13-24(29)28(34)35)20-9-7-19(8-10-20)22-11-12-25-26(14-22)32-16-31-25/h3-12,14,16-17,23-24H,13,15,29H2,1-2H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyUXSVRKPMGVSDGN-UHFFFAOYSA-N
XLogP4.35
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(4-methylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
CID 121454766
2-amino-3-[4-[[(2R)-2-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 121454741
(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-(3-propan-2-ylphenyl)phenyl]butyl]carbamoyl]phenyl]propanoic acid
CID 121454938
(2R)-2-amino-3-[4-[[(2R)-3-methyl-2-[4-[4-(oxetan-3-yl)phenyl]phenyl]butyl]carbamoyl]phenyl]propanoic acid
CID 121454710
methyl (2S)-2-amino-3-(3H-benzimidazole-5-carbonylamino)propanoate
CID 170637258
N-(2-aminobutyl)-3H-benzimidazole-5-carboxamide
CID 63731791
(2S)-2-amino-3-[4-[2-(4-phenylphenyl)butylcarbamoyl]phenyl]propanoic acid
CID 121454841
3-(3H-benzimidazole-5-carbonylamino)-2-hydroxypropanoic acid
CID 66166620
N-(1-phenylpropan-2-yl)-3H-benzimidazole-5-carboxamide
CID 63012845
2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid
CID 116945219
(2R)-3-[4-(3-acetylphenyl)phenyl]-2-aminopropanoic acid;hydrochloride
CID 71685854
methyl (2S)-3-(3H-benzimidazole-5-carbonylamino)-2-(methylamino)propanoate
CID 170637256

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 121454859) is 2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid is CC(C)C(CNC(=O)c1ccc(CC(N)C(=O)O)cc1)c1ccc(-c2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of 2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is UXSVRKPMGVSDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-17(2)23(15-30-27(33)21-5-3-18(4-6-21)13-24(29)28(34)35)20-9-7-19(8-10-20)22-11-12-25-26(14-22)32-16-31-25/h3-12,14,16-17,23-24H,13,15,29H2,1-2H3,(H,30,33)(H,31,32)(H,34,35).
What are the key properties of 2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 470.57 g/mol, XLogP of 4.35, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[2-[4-(3H-benzimidazol-5-yl)phenyl]-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 121454859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).