methyl (2S)-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate

C14H20N2O4S — CID 664794

IUPACmethyl (2S)-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C14H20N2O4S/c1-19-11-6-4-10(5-7-11)15-14(18)16-12(8-9-21-3)13(17)20-2/h4-7,12H,8-9H2,1-3H3,(H2,15,16,18)/t12-/m0/s1
InChIKeyMCUWNHPXLHCFCN-LBPRGKRZSA-N
MW312.39 g/mol
LogP2.11
Rot. Bonds7

About methyl (2S)-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 664794) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate
PubChem CID664794
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl (2S)-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C14H20N2O4S/c1-19-11-6-4-10(5-7-11)15-14(18)16-12(8-9-21-3)13(17)20-2/h4-7,12H,8-9H2,1-3H3,(H2,15,16,18)/t12-/m0/s1
InChIKeyMCUWNHPXLHCFCN-LBPRGKRZSA-N
XLogP2.11
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate (CID 664794) is methyl (2S)-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is MCUWNHPXLHCFCN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-19-11-6-4-10(5-7-11)15-14(18)16-12(8-9-21-3)13(17)20-2/h4-7,12H,8-9H2,1-3H3,(H2,15,16,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 312.39 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 664794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).