3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid

C12H12ClNO4S — CID 43091583

IUPAC3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO4S/c13-9-3-1-8(2-4-9)12(18)14-10(15)7-19-6-5-11(16)17/h1-4H,5-7H2,(H,16,17)(H,14,15,18)
InChIKeyHMJFGOOBECLVRO-UHFFFAOYSA-N
MW301.75 g/mol
LogP1.80
Rot. Bonds6

About 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43091583) has the molecular formula C12H12ClNO4S and a molecular weight of 301.75 g/mol. Its IUPAC name is 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43091583
Molecular FormulaC12H12ClNO4S
Molecular Weight301.75 g/mol
Exact Mass301.02
IUPAC Name3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO4S/c13-9-3-1-8(2-4-9)12(18)14-10(15)7-19-6-5-11(16)17/h1-4H,5-7H2,(H,16,17)(H,14,15,18)
InChIKeyHMJFGOOBECLVRO-UHFFFAOYSA-N
XLogP1.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoate
CID 66115353
4-chloro-N-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 107771216
4-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 66139273
N-[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]-4-chlorobenzamide
CID 43299698
N-acetyl-4-chlorobenzamide
CID 11735747
4-chloro-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]benzamide
CID 79031490
N-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]benzamide
CID 43250778
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
1-N',5-N'-bis(4-chlorobenzoyl)pentanedihydrazide
CID 3361883
3-[2-oxo-2-(2,4,6-triiodoanilino)ethyl]sulfanylpropanoic acid
CID 55026228
3-(2-benzamidoethylsulfanyl)propanoic acid
CID 71051186
3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid
CID 119362317

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43091583) is 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid is O=C(O)CCSCC(=O)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is HMJFGOOBECLVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4S/c13-9-3-1-8(2-4-9)12(18)14-10(15)7-19-6-5-11(16)17/h1-4H,5-7H2,(H,16,17)(H,14,15,18).
What are the key properties of 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 301.75 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43091583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).