ethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate

C13H26N2O5S — CID 110189660

IUPACethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)N(C)CC(OC)OC
InChIInChI=1S/C13H26N2O5S/c1-6-20-12(16)10(7-8-21-5)14-13(17)15(2)9-11(18-3)19-4/h10-11H,6-9H2,1-5H3,(H,14,17)/t10-/m0/s1
InChIKeyUUMNFNLRVHYCIA-JTQLQIEISA-N
MW322.43 g/mol
LogP0.93
Rot. Bonds10

About ethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate

ethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 110189660) has the molecular formula C13H26N2O5S and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate
PubChem CID110189660
Molecular FormulaC13H26N2O5S
Molecular Weight322.43 g/mol
Exact Mass322.16
IUPAC Nameethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)[C@H](CCSC)NC(=O)N(C)CC(OC)OC
InChIInChI=1S/C13H26N2O5S/c1-6-20-12(16)10(7-8-21-5)14-13(17)15(2)9-11(18-3)19-4/h10-11H,6-9H2,1-5H3,(H,14,17)/t10-/m0/s1
InChIKeyUUMNFNLRVHYCIA-JTQLQIEISA-N
XLogP0.93
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 12781048
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
propyl (2R)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379384
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379373
(2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55002285
ethyl 2-(cyclopropylamino)-4-methylsulfanylbutanoate
CID 60812555
ethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate
CID 54890480
propyl 2-(2-methoxyethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91694246
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
(2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910027
ethyl 4-methylsulfanyl-2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]butanoate
CID 19785904

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate (CID 110189660) is ethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate is CCOC(=O)[C@H](CCSC)NC(=O)N(C)CC(OC)OC.
What is the InChIKey of ethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is UUMNFNLRVHYCIA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H26N2O5S/c1-6-20-12(16)10(7-8-21-5)14-13(17)15(2)9-11(18-3)19-4/h10-11H,6-9H2,1-5H3,(H,14,17)/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate?
ethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 322.43 g/mol, XLogP of 0.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2,2-dimethoxyethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 110189660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).