methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate

C15H22N2O4 — CID 59948534

IUPACmethyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
SMILESCOCC[C@H](NC(=O)c1cc(C)c(N)c(C)c1)C(=O)OC
InChIInChI=1S/C15H22N2O4/c1-9-7-11(8-10(2)13(9)16)14(18)17-12(5-6-20-3)15(19)21-4/h7-8,12H,5-6,16H2,1-4H3,(H,17,18)/t12-/m0/s1
InChIKeyRNBJBOWKQMJIHR-LBPRGKRZSA-N
MW294.35 g/mol
LogP1.19
Rot. Bonds6

About methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate

methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate (PubChem CID 59948534) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
PubChem CID59948534
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
SMILESCOCC[C@H](NC(=O)c1cc(C)c(N)c(C)c1)C(=O)OC
InChIInChI=1S/C15H22N2O4/c1-9-7-11(8-10(2)13(9)16)14(18)17-12(5-6-20-3)15(19)21-4/h7-8,12H,5-6,16H2,1-4H3,(H,17,18)/t12-/m0/s1
InChIKeyRNBJBOWKQMJIHR-LBPRGKRZSA-N
XLogP1.19
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate
CID 20624112
methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
CID 20624200
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate
CID 20624102
methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
CID 59949684
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106
methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate
CID 59948655
methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylpentanoate
CID 90694166
methyl 2-[(4-amino-3,5-dichlorobenzoyl)amino]-3-methoxypropanoate
CID 122135859
methyl (2S)-4-methoxy-2-(naphthalene-2-carbonylamino)butanoate
CID 101108438
dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate
CID 10591918
methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624198
methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
CID 20624229

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate?
The IUPAC name of methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate (CID 59948534) is methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate?
The canonical SMILES for methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate is COCC[C@H](NC(=O)c1cc(C)c(N)c(C)c1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate?
The InChIKey is RNBJBOWKQMJIHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9-7-11(8-10(2)13(9)16)14(18)17-12(5-6-20-3)15(19)21-4/h7-8,12H,5-6,16H2,1-4H3,(H,17,18)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate?
methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate has a molecular weight of 294.35 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate is sourced from PubChem (CID 59948534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).