4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid

C9H17NO4S — CID 87754677

IUPAC4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid
SMILESCCSCCC(NC(=O)C(C)O)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-15-5-4-7(9(13)14)10-8(12)6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyFBVYYUGEGVKFMC-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.08
Rot. Bonds7

About 4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid

4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid (PubChem CID 87754677) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid.

Molecular Properties

Compound Name4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid
PubChem CID87754677
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid
SMILESCCSCCC(NC(=O)C(C)O)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-15-5-4-7(9(13)14)10-8(12)6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyFBVYYUGEGVKFMC-UHFFFAOYSA-N
XLogP0.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
(2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 153320606
(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid
CID 150236814
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]pentanedioic acid
CID 170835683
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
(2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride
CID 173356082
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]-5-[[(2S)-2-hydroxypropanoyl]amino]pentanoic acid
CID 124797786
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid
CID 18433987
2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-ethylsulfanylbutanoic acid
CID 18433984
N-(4-ethylsulfanylbutan-2-yl)-2-methylpropanamide
CID 115662209
4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid
CID 108766780
(2R)-5-amino-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 107831147

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid?
The IUPAC name of 4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid (CID 87754677) is 4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid.
What is the SMILES notation for 4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid?
The canonical SMILES for 4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid is CCSCCC(NC(=O)C(C)O)C(=O)O.
What is the InChIKey of 4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid?
The InChIKey is FBVYYUGEGVKFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-3-15-5-4-7(9(13)14)10-8(12)6(2)11/h6-7,11H,3-5H2,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid?
4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid is sourced from PubChem (CID 87754677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).