methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate

C12H16N2O3 — CID 54991021

IUPACmethyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)[C@@H](C)N
InChIInChI=1S/C12H16N2O3/c1-7-4-5-10(14-11(15)8(2)13)9(6-7)12(16)17-3/h4-6,8H,13H2,1-3H3,(H,14,15)/t8-/m1/s1
InChIKeyKUQBBAUOXUZEFO-MRVPVSSYSA-N
MW236.27 g/mol
LogP1.07
Rot. Bonds3

About methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate

methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate (PubChem CID 54991021) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate
PubChem CID54991021
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)[C@@H](C)N
InChIInChI=1S/C12H16N2O3/c1-7-4-5-10(14-11(15)8(2)13)9(6-7)12(16)17-3/h4-6,8H,13H2,1-3H3,(H,14,15)/t8-/m1/s1
InChIKeyKUQBBAUOXUZEFO-MRVPVSSYSA-N
XLogP1.07
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2-amino-4-methylpentanoyl)amino]-5-methylbenzoate
CID 43701493
methyl 2-(2-aminobutanoylamino)-5-methylbenzoate
CID 43701497
methyl 2-[(2-amino-2-thiophen-2-ylacetyl)amino]-5-methylbenzoate
CID 115286191
methyl 5-methyl-2-(2-propylpentanoylamino)benzoate
CID 82989755
(2R)-2-amino-N-(2-hydroxy-4-methylphenyl)propanamide
CID 127013339
(2S)-2-amino-N-(2-methoxy-5-methylphenyl)propanamide
CID 22690513
methyl 5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60842005
methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
CID 54996081
(2R)-2-amino-N-(2-chloro-4-methylphenyl)propanamide;hydrochloride
CID 119262651
methyl 5-methyl-2-(prop-2-enoylamino)benzoate
CID 43623759
(2R)-2-amino-N-(2-bromo-5-methylphenyl)propanamide
CID 82757390
2-amino-N-(2-hydroxy-5-methylphenyl)propanamide;hydrochloride
CID 159728581

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate?
The IUPAC name of methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate (CID 54991021) is methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate.
What is the SMILES notation for methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate?
The canonical SMILES for methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate is COC(=O)c1cc(C)ccc1NC(=O)[C@@H](C)N.
What is the InChIKey of methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate?
The InChIKey is KUQBBAUOXUZEFO-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-4-5-10(14-11(15)8(2)13)9(6-7)12(16)17-3/h4-6,8H,13H2,1-3H3,(H,14,15)/t8-/m1/s1.
What are the key properties of methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate?
methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate has a molecular weight of 236.27 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate is sourced from PubChem (CID 54991021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).