methyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate

C15H22N2O3S — CID 73401856

IUPACmethyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate
SMILESCCN(C(=O)NC(CCSC)C(=O)OC)c1ccccc1
InChIInChI=1S/C15H22N2O3S/c1-4-17(12-8-6-5-7-9-12)15(19)16-13(10-11-21-3)14(18)20-2/h5-9,13H,4,10-11H2,1-3H3,(H,16,19)
InChIKeyUQRJQJOKPHYRIG-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.52
Rot. Bonds7

About methyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 73401856) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate
PubChem CID73401856
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namemethyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate
SMILESCCN(C(=O)NC(CCSC)C(=O)OC)c1ccccc1
InChIInChI=1S/C15H22N2O3S/c1-4-17(12-8-6-5-7-9-12)15(19)16-13(10-11-21-3)14(18)20-2/h5-9,13H,4,10-11H2,1-3H3,(H,16,19)
InChIKeyUQRJQJOKPHYRIG-UHFFFAOYSA-N
XLogP2.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[ethyl(phenyl)carbamoyl]amino]butanoic acid
CID 61191471
methyl (2S,3R)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylpentanoate
CID 41118317
methyl (2S)-2-[[(2S)-2-(N-[(2S)-2-amino-3-methylbutyl]anilino)propanoyl]amino]-4-methylsulfanylbutanoate
CID 67609854
methyl (2S)-2-[[(2R)-2-[[ethyl(phenyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 92525609
2-[[ethyl(phenyl)carbamoyl]amino]pentanedioic acid
CID 61191995
methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate
CID 155279531
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
methyl 4-methylsulfanyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 3849240
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylsulfanylbutanoate
CID 10337936
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate (CID 73401856) is methyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate is CCN(C(=O)NC(CCSC)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is UQRJQJOKPHYRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-4-17(12-8-6-5-7-9-12)15(19)16-13(10-11-21-3)14(18)20-2/h5-9,13H,4,10-11H2,1-3H3,(H,16,19).
What are the key properties of methyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 310.42 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[ethyl(phenyl)carbamoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 73401856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).