3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid

C11H21NO3S — CID 115731435

IUPAC3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid
SMILESCCSCCC(=O)N(CC)CC(C)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-12(8-9(3)11(14)15)10(13)6-7-16-5-2/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyHWWLSQISRVZDMK-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.70
Rot. Bonds8

About 3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid

3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid (PubChem CID 115731435) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid
PubChem CID115731435
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid
SMILESCCSCCC(=O)N(CC)CC(C)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-12(8-9(3)11(14)15)10(13)6-7-16-5-2/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyHWWLSQISRVZDMK-UHFFFAOYSA-N
XLogP1.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-3-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 115596419
3-[2-Methylpropyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119189993
3-[2-Methylpropyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
CID 120516358
3-[Ethyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
CID 120516623
2-Methyl-3-[methyl-[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]propanoic acid
CID 120524181
butanoic acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate
CID 21799269
2-[2-[2-Methylpropyl(propan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 23588152
3-Diethylcarbamoylmethylsulfanyl-propionic acid
CID 24693400
2-[2-(Diethylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 24701501
2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(3-methoxy-3-oxopropyl)amino]acetic acid
CID 54434924
3-[(3-Acetylsulfanyl-2-methylpropanoyl)-(carboxymethyl)amino]propanoic acid
CID 57142091
(3R)-3-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]butanoic acid
CID 57224772

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid (CID 115731435) is 3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid is CCSCCC(=O)N(CC)CC(C)C(=O)O.
What is the InChIKey of 3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid?
The InChIKey is HWWLSQISRVZDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-4-12(8-9(3)11(14)15)10(13)6-7-16-5-2/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid?
3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(3-ethylsulfanylpropanoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 115731435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).