4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid

C12H15BrN2O4S — CID 43171463

IUPAC4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)CCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C12H15BrN2O4S/c13-9-5-4-7(20-9)2-1-3-11(17)15-8(12(18)19)6-10(14)16/h4-5,8H,1-3,6H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyGCLMNKGPIIXBDC-UHFFFAOYSA-N
MW363.23 g/mol
LogP1.28
Rot. Bonds8

About 4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid

4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid (PubChem CID 43171463) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is 4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid
PubChem CID43171463
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)CCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C12H15BrN2O4S/c13-9-5-4-7(20-9)2-1-3-11(17)15-8(12(18)19)6-10(14)16/h4-5,8H,1-3,6H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyGCLMNKGPIIXBDC-UHFFFAOYSA-N
XLogP1.28
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307425
4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid
CID 43175940
2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid
CID 43171239
4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid
CID 81063121
4-(5-bromothiophen-2-yl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)butanamide
CID 106353383
3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid
CID 43354897
(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid
CID 107821024
4-amino-4-oxo-2-(pentanoylamino)butanoic acid
CID 43175996
(2R)-4-methyl-2-[4-(5-methylthiophen-2-yl)butanoylamino]pentanoic acid
CID 119364370
4-(5-bromothiophen-2-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]butanamide
CID 107846274
(2R)-4-amino-4-oxo-2-(4-phenylsulfanylbutanoylamino)butanoic acid
CID 107821033
N-[2-(aminomethyl)cyclohexyl]-4-(5-bromothiophen-2-yl)butanamide
CID 119612184

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid (CID 43171463) is 4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)CCCc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid?
The InChIKey is GCLMNKGPIIXBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c13-9-5-4-7(20-9)2-1-3-11(17)15-8(12(18)19)6-10(14)16/h4-5,8H,1-3,6H2,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid?
4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid has a molecular weight of 363.23 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 43171463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).