4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid

C15H21NO4S — CID 116504420

IUPAC4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
SMILESCCSCCC(C(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4S/c1-3-21-10-9-13(14(17)18)16(2)15(19)20-11-12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,17,18)
InChIKeyBBHVIFDDVLFKJO-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.85
Rot. Bonds8

About 4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid

4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid (PubChem CID 116504420) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
PubChem CID116504420
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
SMILESCCSCCC(C(=O)O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4S/c1-3-21-10-9-13(14(17)18)16(2)15(19)20-11-12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,17,18)
InChIKeyBBHVIFDDVLFKJO-UHFFFAOYSA-N
XLogP2.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-4-[(R)-methylsulfinyl]butanoic acid
CID 11088297
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
CID 163364384
(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
CID 67311271
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
2-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-(2,2,2-trichloroethoxy)butanoic acid
CID 163146300
2-[methyl(phenylmethoxycarbonyl)amino]-3-pyridin-3-ylpropanoic acid
CID 156690970
3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 156691133
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
The IUPAC name of 4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid (CID 116504420) is 4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid.
What is the SMILES notation for 4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
The canonical SMILES for 4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid is CCSCCC(C(=O)O)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of 4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
The InChIKey is BBHVIFDDVLFKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-21-10-9-13(14(17)18)16(2)15(19)20-11-12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,17,18).
What are the key properties of 4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid is sourced from PubChem (CID 116504420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).