(2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid

C25H25N3O3 — CID 175909373

IUPAC(2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nc2ccc(CN[C@H](C(=O)O)[C@H](C)O)cc2[nH]1
InChIInChI=1S/C25H25N3O3/c1-15-19(18-7-4-3-5-8-18)9-6-10-20(15)24-27-21-12-11-17(13-22(21)28-24)14-26-23(16(2)29)25(30)31/h3-13,16,23,26,29H,14H2,1-2H3,(H,27,28)(H,30,31)/t16-,23-/m0/s1
InChIKeyOIJQZQFALOQQIS-HJPURHCSSA-N
MW415.49 g/mol
LogP4.13
Rot. Bonds7

About (2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid

(2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid (PubChem CID 175909373) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid
PubChem CID175909373
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name(2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nc2ccc(CN[C@H](C(=O)O)[C@H](C)O)cc2[nH]1
InChIInChI=1S/C25H25N3O3/c1-15-19(18-7-4-3-5-8-18)9-6-10-20(15)24-27-21-12-11-17(13-22(21)28-24)14-26-23(16(2)29)25(30)31/h3-13,16,23,26,29H,14H2,1-2H3,(H,27,28)(H,30,31)/t16-,23-/m0/s1
InChIKeyOIJQZQFALOQQIS-HJPURHCSSA-N
XLogP4.13
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid with MolForge

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Related Compounds

N-tert-butyl-2-(2-phenyl-3H-benzimidazol-5-yl)acetamide
CID 110773431
[2-(2,3-dimethylphenyl)-3H-benzimidazol-5-yl]methanamine
CID 79004360
2-(3,4-dimethylphenyl)-1-[2-(2,3-dimethylphenyl)-3H-benzimidazol-5-yl]ethanone
CID 58156357
N-hydroxy-2-(2-phenylphenyl)-3H-benzimidazole-5-carboxamide
CID 122690172
(2R)-3-methyl-2-[(3-phenylphenyl)methylamino]butanoic acid
CID 99779391
2-[2-(2-fluorophenyl)-3H-benzimidazol-5-yl]acetic acid
CID 82141996
2-[[6-[[3-[3-[[5-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 135361447
(2S,3R)-2-[[6-[[3-[3-[[5-[[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 140933564
methyl 2-(2,3-dimethylphenyl)-3H-benzimidazole-5-carboxylate
CID 46995977
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
2-hydroxy-1-[2-(3-phenylphenyl)-3H-benzimidazol-5-yl]ethanone
CID 157296298
1-(2-phenyl-3H-benzimidazol-5-yl)-3-propan-2-ylurea
CID 110776332

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid (CID 175909373) is (2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid is Cc1c(-c2ccccc2)cccc1-c1nc2ccc(CN[C@H](C(=O)O)[C@H](C)O)cc2[nH]1.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid?
The InChIKey is OIJQZQFALOQQIS-HJPURHCSSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-15-19(18-7-4-3-5-8-18)9-6-10-20(15)24-27-21-12-11-17(13-22(21)28-24)14-26-23(16(2)29)25(30)31/h3-13,16,23,26,29H,14H2,1-2H3,(H,27,28)(H,30,31)/t16-,23-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid?
(2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid has a molecular weight of 415.49 g/mol, XLogP of 4.13, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[[2-(2-methyl-3-phenylphenyl)-3H-benzimidazol-5-yl]methylamino]butanoic acid is sourced from PubChem (CID 175909373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).