2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid

C12H14ClNO3S — CID 114900410

IUPAC2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1ccc(Cl)s1)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C12H14ClNO3S/c1-12(11(16)17,10(15)14-7-2-3-7)6-8-4-5-9(13)18-8/h4-5,7H,2-3,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyVPABFTCJGJWKMQ-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.31
Rot. Bonds5

About 2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid

2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid (PubChem CID 114900410) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
PubChem CID114900410
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1ccc(Cl)s1)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C12H14ClNO3S/c1-12(11(16)17,10(15)14-7-2-3-7)6-8-4-5-9(13)18-8/h4-5,7H,2-3,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyVPABFTCJGJWKMQ-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(cyclopropylamino)-2-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methyl]propanoic acid
CID 114900279
3-(cyclopropylamino)-2-methyl-3-oxo-2-(1,3-thiazol-5-ylmethyl)propanoic acid
CID 114900382
2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 107889838
2-(1,3-benzothiazol-2-ylmethyl)-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 114900324
2-(cyclopropylcarbamoyl)-2-methylpentanoic acid
CID 114900437
2-(cyclopropylcarbamoyl)-4-hydroxy-2,4-dimethylpentanoic acid
CID 114900486
3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114900504
N-[2-[(5-chlorothiophen-2-yl)methyl]-2,3-dimethylbutyl]cyclopropanamine
CID 83151192
(2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid
CID 97337376
N-(4-aminocyclohexyl)-3-(5-chlorothiophen-2-yl)propanamide
CID 119475922
N-[(5-chlorothiophen-2-yl)methyl]-4-(cyclopropylcarbamoylamino)-N-methylbenzamide
CID 39932630
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 46700299

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid (CID 114900410) is 2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid is CC(Cc1ccc(Cl)s1)(C(=O)O)C(=O)NC1CC1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
The InChIKey is VPABFTCJGJWKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-12(11(16)17,10(15)14-7-2-3-7)6-8-4-5-9(13)18-8/h4-5,7H,2-3,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid?
2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid has a molecular weight of 287.77 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114900410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).