methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate

C14H19NO3S — CID 87696057

IUPACmethyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CCS
InChIInChI=1S/C14H19NO3S/c1-15(13(16)8-9-19)12(14(17)18-2)10-11-6-4-3-5-7-11/h3-7,12,19H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyDYMVAOYIQLMABG-LBPRGKRZSA-N
MW281.38 g/mol
LogP1.55
Rot. Bonds6

About methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate

methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate (PubChem CID 87696057) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate
PubChem CID87696057
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CCS
InChIInChI=1S/C14H19NO3S/c1-15(13(16)8-9-19)12(14(17)18-2)10-11-6-4-3-5-7-11/h3-7,12,19H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyDYMVAOYIQLMABG-LBPRGKRZSA-N
XLogP1.55
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 70072973
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184
methyl (2R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoate
CID 135034098
methyl 2-benzyl-4-(dimethylamino)butanoate
CID 170551265
methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780814
methyl (2S)-2-[(2-azidobenzoyl)-methylamino]-3-phenylpropanoate
CID 11035133
methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate
CID 102387641
methyl 2-benzyl-3-oxobutanoate
CID 10679785
N-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]propanamide
CID 121451440
methyl 2-methyl-3-phenylpropanoate
CID 11105919

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate (CID 87696057) is methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CCS.
What is the InChIKey of methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate?
The InChIKey is DYMVAOYIQLMABG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-15(13(16)8-9-19)12(14(17)18-2)10-11-6-4-3-5-7-11/h3-7,12,19H,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate has a molecular weight of 281.38 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 87696057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).