methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate

C12H16N2O3 — CID 54996081

IUPACmethyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@@H](C)N)c1C
InChIInChI=1S/C12H16N2O3/c1-7-9(12(16)17-3)5-4-6-10(7)14-11(15)8(2)13/h4-6,8H,13H2,1-3H3,(H,14,15)/t8-/m1/s1
InChIKeyMMBOGFLEDUCZAP-MRVPVSSYSA-N
MW236.27 g/mol
LogP1.07
Rot. Bonds3

About methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate

methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate (PubChem CID 54996081) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
PubChem CID54996081
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)[C@@H](C)N)c1C
InChIInChI=1S/C12H16N2O3/c1-7-9(12(16)17-3)5-4-6-10(7)14-11(15)8(2)13/h4-6,8H,13H2,1-3H3,(H,14,15)/t8-/m1/s1
InChIKeyMMBOGFLEDUCZAP-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

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Related Compounds

methyl 3-(2-chloropropanoylamino)-2-methylbenzoate
CID 43699222
3-[[(2R)-2-aminopropanoyl]amino]-N,2-dimethylbenzamide
CID 54996136
methyl 2-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196270
(2S)-2-amino-N-(2,3-dimethylphenyl)propanamide
CID 22690572
methyl 3-[(2-amino-5-methoxypentanoyl)amino]-2-methylbenzoate
CID 81084760
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
methyl 2-methyl-3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 26076182
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584
methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate
CID 54991021
methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate
CID 2980681
methyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate
CID 21367909
methyl 3-[[(2S)-2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]amino]-2-methylbenzoate
CID 99952176

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate (CID 54996081) is methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)[C@@H](C)N)c1C.
What is the InChIKey of methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate?
The InChIKey is MMBOGFLEDUCZAP-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-9(12(16)17-3)5-4-6-10(7)14-11(15)8(2)13/h4-6,8H,13H2,1-3H3,(H,14,15)/t8-/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate?
methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-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 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate is sourced from PubChem (CID 54996081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).