butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate

C13H25NO4S — CID 20836736

IUPACbutyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
SMILESCCCCOC(=O)[C@H](CCSC)NC(=O)OCCC
InChIInChI=1S/C13H25NO4S/c1-4-6-9-17-12(15)11(7-10-19-3)14-13(16)18-8-5-2/h11H,4-10H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKeyCVGONIUOSLJNEN-NSHDSACASA-N
MW291.41 g/mol
LogP2.59
Rot. Bonds10

About butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate

butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate (PubChem CID 20836736) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebutyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
PubChem CID20836736
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Namebutyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
SMILESCCCCOC(=O)[C@H](CCSC)NC(=O)OCCC
InChIInChI=1S/C13H25NO4S/c1-4-6-9-17-12(15)11(7-10-19-3)14-13(16)18-8-5-2/h11H,4-10H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKeyCVGONIUOSLJNEN-NSHDSACASA-N
XLogP2.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379373
propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91694246
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
propyl (2R)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379384
butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 6420956
octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91723917
tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate
CID 91694302
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate
CID 559811
dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 141251552
(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate?
The IUPAC name of butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate (CID 20836736) is butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate.
What is the SMILES notation for butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate?
The canonical SMILES for butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate is CCCCOC(=O)[C@H](CCSC)NC(=O)OCCC.
What is the InChIKey of butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate?
The InChIKey is CVGONIUOSLJNEN-NSHDSACASA-N. The full InChI is InChI=1S/C13H25NO4S/c1-4-6-9-17-12(15)11(7-10-19-3)14-13(16)18-8-5-2/h11H,4-10H2,1-3H3,(H,14,16)/t11-/m0/s1.
What are the key properties of butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate?
butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate has a molecular weight of 291.41 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate is sourced from PubChem (CID 20836736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).