methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate

C14H20N2O3 — CID 61142860

IUPACmethyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C)c(N)c1)C(C)C
InChIInChI=1S/C14H20N2O3/c1-8(2)12(14(18)19-4)16-13(17)10-6-5-9(3)11(15)7-10/h5-8,12H,15H2,1-4H3,(H,16,17)/t12-/m0/s1
InChIKeyAMSPHZDOYQJXEN-LBPRGKRZSA-N
MW264.32 g/mol
LogP1.50
Rot. Bonds4

About methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate

methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate (PubChem CID 61142860) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
PubChem CID61142860
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C)c(N)c1)C(C)C
InChIInChI=1S/C14H20N2O3/c1-8(2)12(14(18)19-4)16-13(17)10-6-5-9(3)11(15)7-10/h5-8,12H,15H2,1-4H3,(H,16,17)/t12-/m0/s1
InChIKeyAMSPHZDOYQJXEN-LBPRGKRZSA-N
XLogP1.50
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.50
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

3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-methylbenzamide
CID 113266675
methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate
CID 43452003
methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate
CID 113256400
methyl 2-[(3-amino-4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 61095584
(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965391
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
methyl (2R)-3-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoate
CID 51681667
methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate
CID 27895848
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586
methyl (2S)-2-(2,3-dihydro-1H-isoindole-5-carbonylamino)-3-methylbutanoate
CID 103998348
3-amino-N-butan-2-yl-4-methylbenzamide
CID 16771437

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate (CID 61142860) is methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1ccc(C)c(N)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is AMSPHZDOYQJXEN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-8(2)12(14(18)19-4)16-13(17)10-6-5-9(3)11(15)7-10/h5-8,12H,15H2,1-4H3,(H,16,17)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 264.32 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 61142860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).