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

C11H9Br2N3O3S — CID 107949497

IUPAC(2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1cc(Br)sc1Br
InChIInChI=1S/C11H9Br2N3O3S/c12-8-2-6(9(13)20-8)10(17)16-7(11(18)19)1-5-3-14-4-15-5/h2-4,7H,1H2,(H,14,15)(H,16,17)(H,18,19)/t7-/m1/s1
InChIKeyZKXRCICEPOTEJE-SSDOTTSWSA-N
MW423.09 g/mol
LogP2.42
Rot. Bonds5

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

(2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 107949497) has the molecular formula C11H9Br2N3O3S and a molecular weight of 423.09 g/mol. Its IUPAC name is (2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID107949497
Molecular FormulaC11H9Br2N3O3S
Molecular Weight423.09 g/mol
Exact Mass420.87
IUPAC Name(2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1cc(Br)sc1Br
InChIInChI=1S/C11H9Br2N3O3S/c12-8-2-6(9(13)20-8)10(17)16-7(11(18)19)1-5-3-14-4-15-5/h2-4,7H,1H2,(H,14,15)(H,16,17)(H,18,19)/t7-/m1/s1
InChIKeyZKXRCICEPOTEJE-SSDOTTSWSA-N
XLogP2.42
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.09
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107971712
(2R)-2-[(2,5-dibromothiophen-3-yl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894416
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532
3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid
CID 79803400
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107949498
(2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894265
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
2-[(3-amino-5-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869366
2-[(4-chloro-2-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43100089
(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107813347
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
2-[(3-chloropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 66462995

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 107949497) is (2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1cc(Br)sc1Br.
What is the InChIKey of (2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is ZKXRCICEPOTEJE-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H9Br2N3O3S/c12-8-2-6(9(13)20-8)10(17)16-7(11(18)19)1-5-3-14-4-15-5/h2-4,7H,1H2,(H,14,15)(H,16,17)(H,18,19)/t7-/m1/s1.
What are the key properties of (2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 423.09 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 107949497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).