3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid

C13H16ClNO3S — CID 120687386

IUPAC3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid
SMILESCCSc1cc(Cl)ccc1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H16ClNO3S/c1-3-19-11-8-9(14)4-5-10(11)13(18)15(2)7-6-12(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyRUKLTAPQDYTOFT-UHFFFAOYSA-N
MW301.80 g/mol
LogP3.00
Rot. Bonds6

About 3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid

3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid (PubChem CID 120687386) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid
PubChem CID120687386
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid
SMILESCCSc1cc(Cl)ccc1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H16ClNO3S/c1-3-19-11-8-9(14)4-5-10(11)13(18)15(2)7-6-12(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyRUKLTAPQDYTOFT-UHFFFAOYSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid
CID 120684484
4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid
CID 120684450
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60830882
4-[(5-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid
CID 119352707
3-[(2,4-dihydroxybenzoyl)-methylamino]propanoic acid
CID 60989735
2-amino-4-chloro-N-(2-hydroxyethyl)-N-methylbenzamide
CID 43345854
5-chloro-2-fluoro-N-methyl-N-(3-oxobutyl)benzamide
CID 117044877
3-[(5-acetamido-2-chlorobenzoyl)-methylamino]propanoic acid
CID 119362546
methyl 3-[(5-chloro-2-methylbenzoyl)-methylamino]propanoate
CID 113329866
3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid
CID 60833765
2,4-dichloro-N-(2-chloroethyl)-N-methylbenzamide
CID 63391248

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid (CID 120687386) is 3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid is CCSc1cc(Cl)ccc1C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid?
The InChIKey is RUKLTAPQDYTOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-3-19-11-8-9(14)4-5-10(11)13(18)15(2)7-6-12(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid?
3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid has a molecular weight of 301.80 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 120687386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).