(2S)-2-[(2-bromophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid

C13H13BrN4O3 — CID 61190311

IUPAC(2S)-2-[(2-bromophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(Nc1ccccc1Br)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H13BrN4O3/c14-9-3-1-2-4-10(9)17-13(21)18-11(12(19)20)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,19,20)(H2,17,18,21)/t11-/m0/s1
InChIKeyXACCZOLKPYVVBA-NSHDSACASA-N
MW353.18 g/mol
LogP1.99
Rot. Bonds5

About (2S)-2-[(2-bromophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[(2-bromophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 61190311) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is (2S)-2-[(2-bromophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID61190311
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name(2S)-2-[(2-bromophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(Nc1ccccc1Br)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H13BrN4O3/c14-9-3-1-2-4-10(9)17-13(21)18-11(12(19)20)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,19,20)(H2,17,18,21)/t11-/m0/s1
InChIKeyXACCZOLKPYVVBA-NSHDSACASA-N
XLogP1.99
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2-bromophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 61190311) is (2S)-2-[(2-bromophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-bromophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(Nc1ccccc1Br)N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is XACCZOLKPYVVBA-NSHDSACASA-N. The full InChI is InChI=1S/C13H13BrN4O3/c14-9-3-1-2-4-10(9)17-13(21)18-11(12(19)20)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,19,20)(H2,17,18,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-bromophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[(2-bromophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 353.18 g/mol, XLogP of 1.99, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 61190311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).