methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate

C12H16N2O3 — CID 43665854

IUPACmethyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C12H16N2O3/c1-8-3-4-9(7-10(8)13)12(16)14-6-5-11(15)17-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,16)
InChIKeyRYTWHTRNIWIKMN-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.87
Rot. Bonds4

About methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate

methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate (PubChem CID 43665854) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
PubChem CID43665854
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C12H16N2O3/c1-8-3-4-9(7-10(8)13)12(16)14-6-5-11(15)17-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,16)
InChIKeyRYTWHTRNIWIKMN-UHFFFAOYSA-N
XLogP0.87
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(3-amino-4-methylbenzoyl)amino]hexanoate
CID 110488216
methyl 3-[(4-amino-3-fluorobenzoyl)amino]propanoate
CID 55103215
methyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate
CID 104782478
ethyl 2-[(3-amino-4-methylbenzoyl)amino]acetate
CID 60810629
4-[(3-amino-4-methylbenzoyl)amino]butanoic acid
CID 61158961
methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate
CID 114003913
methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate
CID 82999985
methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate
CID 60947543
3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-4-methylbenzamide
CID 83107775
methyl 3-[(3-carbamoylbenzoyl)amino]propanoate
CID 47159745
acetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride
CID 67805972
methyl 3-(3-amino-4-methylanilino)propanoate
CID 62911969

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate?
The IUPAC name of methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate (CID 43665854) is methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate is COC(=O)CCNC(=O)c1ccc(C)c(N)c1.
What is the InChIKey of methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate?
The InChIKey is RYTWHTRNIWIKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-3-4-9(7-10(8)13)12(16)14-6-5-11(15)17-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,16).
What are the key properties of methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate?
methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate has a molecular weight of 236.27 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 43665854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).