2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid

C12H16ClNO4S — CID 120703252

IUPAC2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)CCc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C12H16ClNO4S/c1-18-7-6-9(12(16)17)14-11(15)5-3-8-2-4-10(13)19-8/h2,4,9H,3,5-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyDXFWZXCCCXANEW-UHFFFAOYSA-N
MW305.78 g/mol
LogP1.94
Rot. Bonds8

About 2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid

2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid (PubChem CID 120703252) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid
PubChem CID120703252
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)CCc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C12H16ClNO4S/c1-18-7-6-9(12(16)17)14-11(15)5-3-8-2-4-10(13)19-8/h2,4,9H,3,5-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyDXFWZXCCCXANEW-UHFFFAOYSA-N
XLogP1.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-bromo-5-chlorophenyl)propanoylamino]-4-methoxybutanoic acid
CID 120701937
2-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-4-methoxybutanoic acid
CID 120703142
2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid
CID 106039755
3-(5-chlorothiophen-2-yl)-N-(1-hydroxypropan-2-yl)propanamide
CID 78888236
4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid
CID 120702808
4-methoxy-2-[3-(5-phenyl-1H-pyrrol-2-yl)propanoylamino]butanoic acid
CID 120702245
2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-3-methoxypropanoic acid
CID 81082349
4-methoxy-2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoylamino]butanoic acid
CID 120703097
2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid
CID 106040463
2-[[2-(3-chlorophenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62503567
4-methoxy-2-(3-phenylmethoxypropanoylamino)butanoic acid
CID 120702080
4-methoxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
CID 62478643

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid (CID 120703252) is 2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)CCc1ccc(Cl)s1)C(=O)O.
What is the InChIKey of 2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid?
The InChIKey is DXFWZXCCCXANEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-18-7-6-9(12(16)17)14-11(15)5-3-8-2-4-10(13)19-8/h2,4,9H,3,5-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid?
2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid has a molecular weight of 305.78 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 120703252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).