(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid

C10H19NO4S — CID 54317613

IUPAC(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
SMILESCCCCOC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-3-4-6-15-10(14)11-8(9(12)13)5-7-16-2/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)/t8-/m0/s1
InChIKeySPISXULQEPGYHT-QMMMGPOBSA-N
MW249.33 g/mol
LogP1.72
Rot. Bonds8

About (2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid

(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid (PubChem CID 54317613) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is (2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
PubChem CID54317613
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
SMILESCCCCOC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-3-4-6-15-10(14)11-8(9(12)13)5-7-16-2/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)/t8-/m0/s1
InChIKeySPISXULQEPGYHT-QMMMGPOBSA-N
XLogP1.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
CID 20836736
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
2-(butoxycarbonylamino)octanoic acid
CID 87548518
butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379373
butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 6420956
octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91723917
propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91694246
acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid
CID 118383865
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate
CID 91694302
benzyl (2S)-2-[[(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoate
CID 146175373
(2S)-4-methylsulfanyl-2-(3-propoxypropanoylamino)butanoic acid
CID 62715100

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid (CID 54317613) is (2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid is CCCCOC(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is SPISXULQEPGYHT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-3-4-6-15-10(14)11-8(9(12)13)5-7-16-2/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid?
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 249.33 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 54317613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).