(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid

C15H14BrNO3S — CID 104983214

IUPAC(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid
SMILESO=C(N[C@@H](CCc1ccccc1)C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C15H14BrNO3S/c16-13-9-8-12(21-13)14(18)17-11(15(19)20)7-6-10-4-2-1-3-5-10/h1-5,8-9,11H,6-7H2,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyVKNONZHKHLYLLW-NSHDSACASA-N
MW368.25 g/mol
LogP3.33
Rot. Bonds6

About (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid

(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid (PubChem CID 104983214) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid
PubChem CID104983214
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid
SMILESO=C(N[C@@H](CCc1ccccc1)C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C15H14BrNO3S/c16-13-9-8-12(21-13)14(18)17-11(15(19)20)7-6-10-4-2-1-3-5-10/h1-5,8-9,11H,6-7H2,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyVKNONZHKHLYLLW-NSHDSACASA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 107822531
5-amino-2-[(5-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 43176070
2-[(5-bromothiophene-2-carbonyl)amino]butanedioic acid
CID 78910337
2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62478929
2-[(5-bromothiophene-3-carbonyl)amino]-4-phenylbutanoic acid
CID 114916690
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
5-bromo-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 95040081
2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid
CID 114917606
4-phenyl-2-(thiophene-3-carbonylamino)butanoic acid
CID 114916656
(2S)-2-[(5-chlorofuran-2-carbonyl)amino]-4-phenylbutanoic acid
CID 104983176
N-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-5-bromothiophene-2-carboxamide
CID 49084011
5-bromo-N-(2-bromo-1-phenylethyl)thiophene-2-carboxamide
CID 114311057

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid (CID 104983214) is (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid is O=C(N[C@@H](CCc1ccccc1)C(=O)O)c1ccc(Br)s1.
What is the InChIKey of (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid?
The InChIKey is VKNONZHKHLYLLW-NSHDSACASA-N. The full InChI is InChI=1S/C15H14BrNO3S/c16-13-9-8-12(21-13)14(18)17-11(15(19)20)7-6-10-4-2-1-3-5-10/h1-5,8-9,11H,6-7H2,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid?
(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid has a molecular weight of 368.25 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 104983214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).