methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate

C14H20N2O3S — CID 59949684

IUPACmethyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSC)NC(=O)c1cc(C)c(N)c(C)c1
InChIInChI=1S/C14H20N2O3S/c1-8-5-10(6-9(2)12(8)15)13(17)16-11(7-20-4)14(18)19-3/h5-6,11H,7,15H2,1-4H3,(H,16,17)/t11-/m0/s1
InChIKeyGPUUGDOLFLOGQX-NSHDSACASA-N
MW296.39 g/mol
LogP1.52
Rot. Bonds5

About methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate

methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate (PubChem CID 59949684) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
PubChem CID59949684
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSC)NC(=O)c1cc(C)c(N)c(C)c1
InChIInChI=1S/C14H20N2O3S/c1-8-5-10(6-9(2)12(8)15)13(17)16-11(7-20-4)14(18)19-3/h5-6,11H,7,15H2,1-4H3,(H,16,17)/t11-/m0/s1
InChIKeyGPUUGDOLFLOGQX-NSHDSACASA-N
XLogP1.52
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate with MolForge

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Related Compounds

methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624198
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate
CID 20624102
methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
CID 59948534
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate
CID 20624112
methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624141
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106
methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylpentanoate
CID 90694166
methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624210
methyl 2-[(4-amino-3,5-dichlorobenzoyl)amino]-3-methoxypropanoate
CID 122135859
methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
CID 20624200
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate
CID 158401056

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate (CID 59949684) is methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate is COC(=O)[C@H](CSC)NC(=O)c1cc(C)c(N)c(C)c1.
What is the InChIKey of methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate?
The InChIKey is GPUUGDOLFLOGQX-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-8-5-10(6-9(2)12(8)15)13(17)16-11(7-20-4)14(18)19-3/h5-6,11H,7,15H2,1-4H3,(H,16,17)/t11-/m0/s1.
What are the key properties of methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate?
methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate has a molecular weight of 296.39 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate is sourced from PubChem (CID 59949684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).