3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid

C13H15N3O4 — CID 66167640

IUPAC3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid
SMILESO=C(CCn1cnc2ccccc21)NCC(O)C(=O)O
InChIInChI=1S/C13H15N3O4/c17-11(13(19)20)7-14-12(18)5-6-16-8-15-9-3-1-2-4-10(9)16/h1-4,8,11,17H,5-7H2,(H,14,18)(H,19,20)
InChIKeyXVDCDSNEKYANNW-UHFFFAOYSA-N
MW277.28 g/mol
LogP-0.01
Rot. Bonds6

About 3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid

3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid (PubChem CID 66167640) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid
PubChem CID66167640
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid
SMILESO=C(CCn1cnc2ccccc21)NCC(O)C(=O)O
InChIInChI=1S/C13H15N3O4/c17-11(13(19)20)7-14-12(18)5-6-16-8-15-9-3-1-2-4-10(9)16/h1-4,8,11,17H,5-7H2,(H,14,18)(H,19,20)
InChIKeyXVDCDSNEKYANNW-UHFFFAOYSA-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

3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanamide
CID 107362610
3-(benzimidazol-1-yl)-N-[2-(methylamino)propyl]propanamide
CID 120827403
3-(benzimidazol-1-yl)-N-benzylpropanamide
CID 4972644
3-(benzimidazol-1-yl)-N-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]propanamide
CID 97084541
3-(benzimidazol-1-yl)-N-(2-hydroxy-2-methylbutyl)propanamide
CID 65114475
3-(benzimidazol-1-yl)-N-(4-hydroxy-2,2-dimethylpentyl)propanamide
CID 111520132
3-(benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 36838359
(2S)-4-[[2-(benzimidazol-1-yl)acetyl]amino]-2-hydroxybutanoic acid
CID 107833952
2-[3-(benzimidazol-1-yl)propanoylamino]oxyacetic acid
CID 63914686
3-(benzimidazol-1-yl)-N-[(1-hydroxycyclobutyl)methyl]propanamide
CID 111445290
2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid
CID 79789545
3-(benzimidazol-1-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)propanamide
CID 103681678

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid (CID 66167640) is 3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid is O=C(CCn1cnc2ccccc21)NCC(O)C(=O)O.
What is the InChIKey of 3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid?
The InChIKey is XVDCDSNEKYANNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-11(13(19)20)7-14-12(18)5-6-16-8-15-9-3-1-2-4-10(9)16/h1-4,8,11,17H,5-7H2,(H,14,18)(H,19,20).
What are the key properties of 3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid?
3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic 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 3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66167640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).