3-hydroxy-2-(3-imidazol-1-ylpropanoylamino)propanoic acid

C9H13N3O4 — CID 24702639

IUPAC3-hydroxy-2-(3-imidazol-1-ylpropanoylamino)propanoic acid
SMILESO=C(CCn1ccnc1)NC(CO)C(=O)O
InChIInChI=1S/C9H13N3O4/c13-5-7(9(15)16)11-8(14)1-3-12-4-2-10-6-12/h2,4,6-7,13H,1,3,5H2,(H,11,14)(H,15,16)
InChIKeyOTUVGLHNIYNFML-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.17
Rot. Bonds6

About 3-hydroxy-2-(3-imidazol-1-ylpropanoylamino)propanoic acid

3-hydroxy-2-(3-imidazol-1-ylpropanoylamino)propanoic acid (PubChem CID 24702639) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-hydroxy-2-(3-imidazol-1-ylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(3-imidazol-1-ylpropanoylamino)propanoic acid
PubChem CID24702639
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name3-hydroxy-2-(3-imidazol-1-ylpropanoylamino)propanoic acid
SMILESO=C(CCn1ccnc1)NC(CO)C(=O)O
InChIInChI=1S/C9H13N3O4/c13-5-7(9(15)16)11-8(14)1-3-12-4-2-10-6-12/h2,4,6-7,13H,1,3,5H2,(H,11,14)(H,15,16)
InChIKeyOTUVGLHNIYNFML-UHFFFAOYSA-N
XLogP-1.17
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3-imidazol-1-ylpropanoylamino)pentanoic acid
CID 107564539
N-[(2R)-1-hydroxybutan-2-yl]-3-imidazol-1-ylpropanamide
CID 103919885
N-(4-hydroxybutan-2-yl)-3-imidazol-1-ylpropanamide
CID 115283469
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-imidazol-1-ylpropanamide
CID 102673648
3-imidazol-1-ylpropanoic acid;hydrate
CID 174578472
ethane;3-imidazol-1-ylpropanoic acid
CID 169203734
5-imidazol-1-yl-2-(methylamino)pentanoic acid
CID 174175752
2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-hydroxypropanoic acid
CID 43357762
(2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119363020
N-(2-aminopropyl)-3-imidazol-1-ylpropanamide
CID 63733352
3-imidazol-1-ylpropanoyl chloride
CID 19872160
3-(3-imidazol-1-ylpropanoylamino)-2,2-dimethylpropanoic acid
CID 115427121

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-imidazol-1-ylpropanoylamino)propanoic acid?
The IUPAC name of 3-hydroxy-2-(3-imidazol-1-ylpropanoylamino)propanoic acid (CID 24702639) is 3-hydroxy-2-(3-imidazol-1-ylpropanoylamino)propanoic acid.
What is the SMILES notation for 3-hydroxy-2-(3-imidazol-1-ylpropanoylamino)propanoic acid?
The canonical SMILES for 3-hydroxy-2-(3-imidazol-1-ylpropanoylamino)propanoic acid is O=C(CCn1ccnc1)NC(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(3-imidazol-1-ylpropanoylamino)propanoic acid?
The InChIKey is OTUVGLHNIYNFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c13-5-7(9(15)16)11-8(14)1-3-12-4-2-10-6-12/h2,4,6-7,13H,1,3,5H2,(H,11,14)(H,15,16).
What are the key properties of 3-hydroxy-2-(3-imidazol-1-ylpropanoylamino)propanoic acid?
3-hydroxy-2-(3-imidazol-1-ylpropanoylamino)propanoic acid has a molecular weight of 227.22 g/mol, XLogP of -1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-imidazol-1-ylpropanoylamino)propanoic acid is sourced from PubChem (CID 24702639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).