2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid

C14H16ClNO3S — CID 119213148

IUPAC2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid
SMILESCC(Sc1ccccc1Cl)C(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C14H16ClNO3S/c1-8(20-11-5-3-2-4-10(11)15)13(17)16-12(14(18)19)9-6-7-9/h2-5,8-9,12H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyKSCXZIZJZFBOCH-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.80
Rot. Bonds6

About 2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid

2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid (PubChem CID 119213148) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid
PubChem CID119213148
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid
SMILESCC(Sc1ccccc1Cl)C(=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C14H16ClNO3S/c1-8(20-11-5-3-2-4-10(11)15)13(17)16-12(14(18)19)9-6-7-9/h2-5,8-9,12H,6-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyKSCXZIZJZFBOCH-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid
CID 119213243
2-[2-(4-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid
CID 62695742
2-(2-chlorophenyl)sulfanylpropanehydrazide
CID 61059907
N-(4-aminocyclohexyl)-2-(2-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 119478329
2-cyclopropyl-2-[(2,6-dichlorobenzoyl)amino]acetic acid
CID 62694940
2-[(3-chloro-2-methylphenyl)carbamoylamino]-2-cyclopropylacetic acid
CID 62709327
(2S)-2-(2-chlorophenyl)sulfanyl-N-[(2R)-1,1-dimethoxybutan-2-yl]propanamide
CID 125138837
2-[(2-amino-2-phenylacetyl)amino]-2-cyclopropylacetic acid
CID 62697536
N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide
CID 119498900
(2S)-2-(2-chlorophenyl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 2498847
2-(2-chlorophenyl)sulfanyl-N-[(1-hydroxycyclopentyl)methyl]propanamide
CID 111331233
2-[[2-(2-chlorophenyl)cyclopropanecarbonyl]amino]-2-cyclopropylacetic acid
CID 119213489

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid?
The IUPAC name of 2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid (CID 119213148) is 2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid.
What is the SMILES notation for 2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid?
The canonical SMILES for 2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid is CC(Sc1ccccc1Cl)C(=O)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid?
The InChIKey is KSCXZIZJZFBOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c1-8(20-11-5-3-2-4-10(11)15)13(17)16-12(14(18)19)9-6-7-9/h2-5,8-9,12H,6-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid?
2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid has a molecular weight of 313.81 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid is sourced from PubChem (CID 119213148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).