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

C9H10BrNO4S — CID 107822531

IUPAC(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C9H10BrNO4S/c10-7-2-1-6(16-7)8(13)11-5(3-4-12)9(14)15/h1-2,5,12H,3-4H2,(H,11,13)(H,14,15)/t5-/m0/s1
InChIKeyDGHXJKJHWQLALW-YFKPBYRVSA-N
MW308.15 g/mol
LogP1.08
Rot. Bonds5

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

(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid (PubChem CID 107822531) has the molecular formula C9H10BrNO4S and a molecular weight of 308.15 g/mol. Its IUPAC name is (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid
PubChem CID107822531
Molecular FormulaC9H10BrNO4S
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Name(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C9H10BrNO4S/c10-7-2-1-6(16-7)8(13)11-5(3-4-12)9(14)15/h1-2,5,12H,3-4H2,(H,11,13)(H,14,15)/t5-/m0/s1
InChIKeyDGHXJKJHWQLALW-YFKPBYRVSA-N
XLogP1.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-phenylbutanoic acid
CID 104983214
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244964
(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 107821667
5-bromo-N-[(2S)-1-hydroxybutan-2-yl]thiophene-2-carboxamide
CID 104981493
(2S)-5-amino-2-[(5-chlorothiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 61144475
diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
CID 75164214
5-bromo-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 95040081
3-[(5-bromothiophene-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 66167024

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid (CID 107822531) is (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid is O=C(N[C@@H](CCO)C(=O)O)c1ccc(Br)s1.
What is the InChIKey of (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid?
The InChIKey is DGHXJKJHWQLALW-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10BrNO4S/c10-7-2-1-6(16-7)8(13)11-5(3-4-12)9(14)15/h1-2,5,12H,3-4H2,(H,11,13)(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid?
(2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid has a molecular weight of 308.15 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromothiophene-2-carbonyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).