4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid

C12H16ClNO3S — CID 80644849

IUPAC4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)c1sccc1Cl
InChIInChI=1S/C12H16ClNO3S/c1-8(2)14(6-3-4-10(15)16)12(17)11-9(13)5-7-18-11/h5,7-8H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyMHUVWNIWBJUPBD-UHFFFAOYSA-N
MW289.78 g/mol
LogP3.12
Rot. Bonds6

About 4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid

4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid (PubChem CID 80644849) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid
PubChem CID80644849
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)c1sccc1Cl
InChIInChI=1S/C12H16ClNO3S/c1-8(2)14(6-3-4-10(15)16)12(17)11-9(13)5-7-18-11/h5,7-8H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyMHUVWNIWBJUPBD-UHFFFAOYSA-N
XLogP3.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60830756
4-[(4-methoxythiophene-2-carbonyl)-propan-2-ylamino]butanoic acid
CID 81117101
ethyl 2-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]acetate
CID 80641031
4-[(4-hydroxybenzoyl)-propan-2-ylamino]butanoic acid
CID 54926331
4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid
CID 54926186
5-[(3-chlorothiophene-2-carbonyl)amino]pentanoic acid
CID 80645328
4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 60827606
4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid
CID 60825695
4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid
CID 60830753
4-[(3-chlorothiophene-2-carbonyl)amino]pentanoic acid
CID 80645329
4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60826122
4-[propan-2-yl-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]amino]butanoic acid
CID 63241082

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid (CID 80644849) is 4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)c1sccc1Cl.
What is the InChIKey of 4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid?
The InChIKey is MHUVWNIWBJUPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-8(2)14(6-3-4-10(15)16)12(17)11-9(13)5-7-18-11/h5,7-8H,3-4,6H2,1-2H3,(H,15,16).
What are the key properties of 4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid?
4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid has a molecular weight of 289.78 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 80644849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).