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

C13H11Br2N3O3 — CID 107971712

IUPAC(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H11Br2N3O3/c14-8-1-7(2-9(15)3-8)12(19)18-11(13(20)21)4-10-5-16-6-17-10/h1-3,5-6,11H,4H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1
InChIKeySDAZJTLABCZUKO-LLVKDONJSA-N
MW417.06 g/mol
LogP2.36
Rot. Bonds5

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

(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 107971712) has the molecular formula C13H11Br2N3O3 and a molecular weight of 417.06 g/mol. Its IUPAC name is (2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID107971712
Molecular FormulaC13H11Br2N3O3
Molecular Weight417.06 g/mol
Exact Mass414.92
IUPAC Name(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H11Br2N3O3/c14-8-1-7(2-9(15)3-8)12(19)18-11(13(20)21)4-10-5-16-6-17-10/h1-3,5-6,11H,4H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1
InChIKeySDAZJTLABCZUKO-LLVKDONJSA-N
XLogP2.36
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.06
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869366
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532
(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107813347
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894327
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
(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 28741067
(2R)-3-(1H-imidazol-5-yl)-2-(pyridine-3-carbonylamino)propanoic acid
CID 30051636
(2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107949497
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 107971712) is (2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1cc(Br)cc(Br)c1.
What is the InChIKey of (2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is SDAZJTLABCZUKO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H11Br2N3O3/c14-8-1-7(2-9(15)3-8)12(19)18-11(13(20)21)4-10-5-16-6-17-10/h1-3,5-6,11H,4H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1.
What are the key properties of (2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 417.06 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 107971712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).