2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid

C13H16ClNO4S — CID 129365619

IUPAC2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
SMILESO=C(O)CN(Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO4S/c14-11-3-1-2-10(6-11)7-15(8-13(16)17)12-4-5-20(18,19)9-12/h1-3,6,12H,4-5,7-9H2,(H,16,17)/t12-/m0/s1
InChIKeyLNNYDAKSMKIACB-LBPRGKRZSA-N
MW317.79 g/mol
LogP1.41
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid

2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid (PubChem CID 129365619) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
PubChem CID129365619
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
SMILESO=C(O)CN(Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO4S/c14-11-3-1-2-10(6-11)7-15(8-13(16)17)12-4-5-20(18,19)9-12/h1-3,6,12H,4-5,7-9H2,(H,16,17)/t12-/m0/s1
InChIKeyLNNYDAKSMKIACB-LBPRGKRZSA-N
XLogP1.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059584
2-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 81441596
N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-diphenylacetamide
CID 35141310
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid
CID 65057995
2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid
CID 60873465
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]benzamide
CID 40643549
N-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 78813337
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
2-[(3-chlorophenyl)methyl-[1-(2-methylphenyl)piperidin-4-yl]amino]acetic acid
CID 110161367
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
CID 3834147
2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059588

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid (CID 129365619) is 2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid is O=C(O)CN(Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid?
The InChIKey is LNNYDAKSMKIACB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c14-11-3-1-2-10(6-11)7-15(8-13(16)17)12-4-5-20(18,19)9-12/h1-3,6,12H,4-5,7-9H2,(H,16,17)/t12-/m0/s1.
What are the key properties of 2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid?
2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid has a molecular weight of 317.79 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid is sourced from PubChem (CID 129365619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).