butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate

C11H21NO4S — CID 102379373

IUPACbutyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)[C@H](CCSC)NC(=O)OC
InChIInChI=1S/C11H21NO4S/c1-4-5-7-16-10(13)9(6-8-17-3)12-11(14)15-2/h9H,4-8H2,1-3H3,(H,12,14)/t9-/m0/s1
InChIKeyGCMIKZIYFAXXCF-VIFPVBQESA-N
MW263.36 g/mol
LogP1.81
Rot. Bonds8

About butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate

butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate (PubChem CID 102379373) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namebutyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
PubChem CID102379373
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Namebutyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
SMILESCCCCOC(=O)[C@H](CCSC)NC(=O)OC
InChIInChI=1S/C11H21NO4S/c1-4-5-7-16-10(13)9(6-8-17-3)12-11(14)15-2/h9H,4-8H2,1-3H3,(H,12,14)/t9-/m0/s1
InChIKeyGCMIKZIYFAXXCF-VIFPVBQESA-N
XLogP1.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.81
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

propyl (2R)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379384
butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
CID 20836736
butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 6420956
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91723917
propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91694246
pentadecyl 2-(methoxycarbonylamino)octanoate
CID 91726033
propyl 2-(methoxycarbonylamino)hexanoate
CID 91718656
tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate
CID 91694302
dodecyl (2S)-2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 141251552
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate
CID 559811
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate?
The IUPAC name of butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate (CID 102379373) is butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate is CCCCOC(=O)[C@H](CCSC)NC(=O)OC.
What is the InChIKey of butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate?
The InChIKey is GCMIKZIYFAXXCF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21NO4S/c1-4-5-7-16-10(13)9(6-8-17-3)12-11(14)15-2/h9H,4-8H2,1-3H3,(H,12,14)/t9-/m0/s1.
What are the key properties of butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate?
butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate has a molecular weight of 263.36 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 102379373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).