(2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid

C13H14N4O3 — CID 30052227

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid
SMILESO=C(Nc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H14N4O3/c18-12(19)11(6-10-7-14-8-15-10)17-13(20)16-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,14,15)(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyRHIMFFGSKIOFPJ-NSHDSACASA-N
MW274.28 g/mol
LogP1.23
Rot. Bonds5

About (2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid (PubChem CID 30052227) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid
PubChem CID30052227
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid
SMILESO=C(Nc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H14N4O3/c18-12(19)11(6-10-7-14-8-15-10)17-13(20)16-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,14,15)(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyRHIMFFGSKIOFPJ-NSHDSACASA-N
XLogP1.23
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-3-(1H-imidazol-5-yl)-2-(3-methylbut-2-enylcarbamoylamino)propanoic acid
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(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869448
(2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid (CID 30052227) is (2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid is O=C(Nc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid?
The InChIKey is RHIMFFGSKIOFPJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N4O3/c18-12(19)11(6-10-7-14-8-15-10)17-13(20)16-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,14,15)(H,18,19)(H2,16,17,20)/t11-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid?
(2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid is sourced from PubChem (CID 30052227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).