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

C11H10BrN3O3S — CID 104894265

IUPAC(2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1sccc1Br
InChIInChI=1S/C11H10BrN3O3S/c12-7-1-2-19-9(7)10(16)15-8(11(17)18)3-6-4-13-5-14-6/h1-2,4-5,8H,3H2,(H,13,14)(H,15,16)(H,17,18)/t8-/m1/s1
InChIKeyAPYMHUPZZYJZTJ-MRVPVSSYSA-N
MW344.19 g/mol
LogP1.66
Rot. Bonds5

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

(2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 104894265) has the molecular formula C11H10BrN3O3S and a molecular weight of 344.19 g/mol. Its IUPAC name is (2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID104894265
Molecular FormulaC11H10BrN3O3S
Molecular Weight344.19 g/mol
Exact Mass342.96
IUPAC Name(2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1sccc1Br
InChIInChI=1S/C11H10BrN3O3S/c12-7-1-2-19-9(7)10(16)15-8(11(17)18)3-6-4-13-5-14-6/h1-2,4-5,8H,3H2,(H,13,14)(H,15,16)(H,17,18)/t8-/m1/s1
InChIKeyAPYMHUPZZYJZTJ-MRVPVSSYSA-N
XLogP1.66
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107971712
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107949498
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894327
(2R)-2-[(2,5-dibromothiophene-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107949497
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 93306133
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 28742442

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 104894265) is (2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(N[C@H](Cc1cnc[nH]1)C(=O)O)c1sccc1Br.
What is the InChIKey of (2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is APYMHUPZZYJZTJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H10BrN3O3S/c12-7-1-2-19-9(7)10(16)15-8(11(17)18)3-6-4-13-5-14-6/h1-2,4-5,8H,3H2,(H,13,14)(H,15,16)(H,17,18)/t8-/m1/s1.
What are the key properties of (2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 344.19 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 104894265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).