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

C13H18N2O4 — CID 20624102

IUPACmethyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1cc(C)c(N)c(C)c1
InChIInChI=1S/C13H18N2O4/c1-7-4-9(5-8(2)11(7)14)12(17)15-10(6-16)13(18)19-3/h4-5,10,16H,6,14H2,1-3H3,(H,15,17)
InChIKeySITROKBMQDFDDV-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.15
Rot. Bonds4

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

methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate (PubChem CID 20624102) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate
PubChem CID20624102
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1cc(C)c(N)c(C)c1
InChIInChI=1S/C13H18N2O4/c1-7-4-9(5-8(2)11(7)14)12(17)15-10(6-16)13(18)19-3/h4-5,10,16H,6,14H2,1-3H3,(H,15,17)
InChIKeySITROKBMQDFDDV-UHFFFAOYSA-N
XLogP0.15
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
CID 59949684
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 (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate
CID 158401056
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106
methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate
CID 81472391
methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylpentanoate
CID 90694166
methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 67549024
methyl 3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 43405679
methyl 3-hydroxy-2-(pyridine-4-carbonylamino)propanoate
CID 43407026
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate (CID 20624102) is methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)c1cc(C)c(N)c(C)c1.
What is the InChIKey of methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate?
The InChIKey is SITROKBMQDFDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-7-4-9(5-8(2)11(7)14)12(17)15-10(6-16)13(18)19-3/h4-5,10,16H,6,14H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate?
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate has a molecular weight of 266.30 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 20624102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).