(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C13H13BrN4O3 — CID 107813347

IUPAC(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNc1cc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)ccc1Br
InChIInChI=1S/C13H13BrN4O3/c14-9-2-1-7(3-10(9)15)12(19)18-11(13(20)21)4-8-5-16-6-17-8/h1-3,5-6,11H,4,15H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1
InChIKeyYWWJVQQNUVBIOA-LLVKDONJSA-N
MW353.18 g/mol
LogP1.18
Rot. Bonds5

About (2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 107813347) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is (2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID107813347
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNc1cc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)ccc1Br
InChIInChI=1S/C13H13BrN4O3/c14-9-2-1-7(3-10(9)15)12(19)18-11(13(20)21)4-8-5-16-6-17-8/h1-3,5-6,11H,4,15H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1
InChIKeyYWWJVQQNUVBIOA-LLVKDONJSA-N
XLogP1.18
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894327
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532
(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107971712
2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869366
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
(2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 114326240
2-[(3-chlorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16773784
[4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium
CID 176831239
3-(1H-imidazol-5-yl)-2-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 107864154
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
(2R)-3-(1H-imidazol-5-yl)-2-(pyridine-3-carbonylamino)propanoic acid
CID 30051636

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 107813347) is (2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is Nc1cc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)ccc1Br.
What is the InChIKey of (2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is YWWJVQQNUVBIOA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c14-9-2-1-7(3-10(9)15)12(19)18-11(13(20)21)4-8-5-16-6-17-8/h1-3,5-6,11H,4,15H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1.
What are the key properties of (2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 353.18 g/mol, XLogP of 1.18, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 107813347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).