propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate

C12H23NO5S — CID 91694246

IUPACpropyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate
SMILESCCCOC(=O)C(CCSC)NC(=O)OCCOC
InChIInChI=1S/C12H23NO5S/c1-4-6-17-11(14)10(5-9-19-3)13-12(15)18-8-7-16-2/h10H,4-9H2,1-3H3,(H,13,15)
InChIKeyZYTHGZGSTGUKGP-UHFFFAOYSA-N
MW293.38 g/mol
LogP1.43
Rot. Bonds10

About propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate

propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate (PubChem CID 91694246) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate
PubChem CID91694246
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Namepropyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate
SMILESCCCOC(=O)C(CCSC)NC(=O)OCCOC
InChIInChI=1S/C12H23NO5S/c1-4-6-17-11(14)10(5-9-19-3)13-12(15)18-8-7-16-2/h10H,4-9H2,1-3H3,(H,13,15)
InChIKeyZYTHGZGSTGUKGP-UHFFFAOYSA-N
XLogP1.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379373
octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91723917
butyl 4-methylsulfanyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 6420956
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726559
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726565
tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate
CID 91694302
propyl 2-(methoxycarbonylamino)hexanoate
CID 91718656
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017

Frequently Asked Questions

What is the IUPAC name of propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate?
The IUPAC name of propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate (CID 91694246) is propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate is CCCOC(=O)C(CCSC)NC(=O)OCCOC.
What is the InChIKey of propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate?
The InChIKey is ZYTHGZGSTGUKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-4-6-17-11(14)10(5-9-19-3)13-12(15)18-8-7-16-2/h10H,4-9H2,1-3H3,(H,13,15).
What are the key properties of propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate?
propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate has a molecular weight of 293.38 g/mol, XLogP of 1.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 91694246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).