(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid

C14H12BrNO3S — CID 62034219

IUPAC(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1sccc1Br
InChIInChI=1S/C14H12BrNO3S/c15-10-6-7-20-12(10)13(17)16-11(14(18)19)8-9-4-2-1-3-5-9/h1-7,11H,8H2,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyIYSQMCCWQMJBLN-NSHDSACASA-N
MW354.23 g/mol
LogP2.94
Rot. Bonds5

About (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid

(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 62034219) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID62034219
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1sccc1Br
InChIInChI=1S/C14H12BrNO3S/c15-10-6-7-20-12(10)13(17)16-11(14(18)19)8-9-4-2-1-3-5-9/h1-7,11H,8H2,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyIYSQMCCWQMJBLN-NSHDSACASA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide
CID 114300348
(2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894265
2-[(5-bromothiophene-3-carbonyl)amino]-3-phenylpropanoic acid
CID 43353217
2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 18072824
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039188
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
2-[(2-amino-2-methylpropanoyl)amino]-3-phenylpropanoic acid
CID 61265643
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate
CID 47234037
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 62958073
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 66378440
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 104901991

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid (CID 62034219) is (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1sccc1Br.
What is the InChIKey of (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is IYSQMCCWQMJBLN-NSHDSACASA-N. The full InChI is InChI=1S/C14H12BrNO3S/c15-10-6-7-20-12(10)13(17)16-11(14(18)19)8-9-4-2-1-3-5-9/h1-7,11H,8H2,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 354.23 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromothiophene-2-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 62034219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).