(2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate

C22H26N2O7 — CID 160597698

IUPAC(2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate
SMILESCN(Cc1ccccc1)[C@@H](CC(N)=O)C(=O)O.COC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C12H16N2O3.C10H10O4/c1-14(8-9-5-3-2-4-6-9)10(12(16)17)7-11(13)15;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h2-6,10H,7-8H2,1H3,(H2,13,15)(H,16,17);3-6H,1-2H3/t10-;/m0./s1
InChIKeyRDVXLFZTOAQZGC-PPHPATTJSA-N
MW430.46 g/mol
LogP1.71
Rot. Bonds8

About (2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate

(2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate (PubChem CID 160597698) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is (2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name(2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate
PubChem CID160597698
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Name(2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate
SMILESCN(Cc1ccccc1)[C@@H](CC(N)=O)C(=O)O.COC(=O)c1ccccc1C(=O)OC
InChIInChI=1S/C12H16N2O3.C10H10O4/c1-14(8-9-5-3-2-4-6-9)10(12(16)17)7-11(13)15;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h2-6,10H,7-8H2,1H3,(H2,13,15)(H,16,17);3-6H,1-2H3/t10-;/m0./s1
InChIKeyRDVXLFZTOAQZGC-PPHPATTJSA-N
XLogP1.71
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
(2R)-2-[benzyl(methyl)amino]-3-hydroxypropanamide
CID 14621674
methyl (2S)-2-[benzyl(methyl)amino]-4-methylsulfanylbutanoate
CID 51340336
methyl 2-[benzyl(methyl)amino]-3-formyloxypropanoate
CID 146267206
4-amino-2-(N-methylanilino)-4-oxobutanoic acid
CID 175035454
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl (3R)-3-[benzyl(methyl)amino]butanoate
CID 11680162
(2S)-2-[benzyl(methyl)amino]hexanoic acid
CID 165358312
methyl 2-amino-3-[benzyl(ethyl)amino]benzoate
CID 115544694
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[benzyl(methyl)amino]-3-(methylamino)-3-oxopropanoate
CID 71268170

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate?
The IUPAC name of (2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate (CID 160597698) is (2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate.
What is the SMILES notation for (2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate?
The canonical SMILES for (2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate is CN(Cc1ccccc1)[C@@H](CC(N)=O)C(=O)O.COC(=O)c1ccccc1C(=O)OC.
What is the InChIKey of (2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate?
The InChIKey is RDVXLFZTOAQZGC-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16N2O3.C10H10O4/c1-14(8-9-5-3-2-4-6-9)10(12(16)17)7-11(13)15;1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h2-6,10H,7-8H2,1H3,(H2,13,15)(H,16,17);3-6H,1-2H3/t10-;/m0./s1.
What are the key properties of (2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate?
(2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate has a molecular weight of 430.46 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[benzyl(methyl)amino]-4-oxobutanoic acid;dimethyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 160597698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).