(2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid

C13H15N3O4 — CID 107833952

IUPAC(2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid
SMILESO=C(Cn1cnc2ccccc21)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H15N3O4/c17-11(13(19)20)5-6-14-12(18)7-16-8-15-9-3-1-2-4-10(9)16/h1-4,8,11,17H,5-7H2,(H,14,18)(H,19,20)/t11-/m0/s1
InChIKeySNSDSMBLOMCWCQ-NSHDSACASA-N
MW277.28 g/mol
LogP-0.01
Rot. Bonds6

About (2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid

(2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid (PubChem CID 107833952) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is (2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid
PubChem CID107833952
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name(2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid
SMILESO=C(Cn1cnc2ccccc21)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H15N3O4/c17-11(13(19)20)5-6-14-12(18)7-16-8-15-9-3-1-2-4-10(9)16/h1-4,8,11,17H,5-7H2,(H,14,18)(H,19,20)/t11-/m0/s1
InChIKeySNSDSMBLOMCWCQ-NSHDSACASA-N
XLogP-0.01
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-methylbutanoic acid
CID 80538626
2-(benzimidazol-1-yl)-N-propylacetamide
CID 17028466
3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid
CID 66167640
2-(benzimidazol-1-yl)-N-[(2S)-2-phenylpropyl]acetamide
CID 51646878
4-[[2-(benzimidazol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 81064314
2-(benzimidazol-1-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]acetamide
CID 110445560
2-(benzimidazol-1-yl)-N-(1,3-dihydroxypropan-2-yl)acetamide
CID 65315452
2-(benzimidazol-1-yl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]acetamide
CID 115362366
2-(benzimidazol-1-yl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide
CID 121120794
2-(benzimidazol-1-yl)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]acetamide
CID 90624784
2-(benzimidazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885288
2-(4-oxoquinazolin-3-yl)-N-(3-phenylbutyl)acetamide
CID 51103841

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid (CID 107833952) is (2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid is O=C(Cn1cnc2ccccc21)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid?
The InChIKey is SNSDSMBLOMCWCQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N3O4/c17-11(13(19)20)5-6-14-12(18)7-16-8-15-9-3-1-2-4-10(9)16/h1-4,8,11,17H,5-7H2,(H,14,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid?
(2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid has a molecular weight of 277.28 g/mol, XLogP of -0.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107833952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).