dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate

C14H18N2O5 — CID 162641099

IUPACdimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate
SMILES[2H]c1c([2H])c(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)c([2H])c([2H])c1N
InChIInChI=1S/C14H18N2O5/c1-20-12(17)8-7-11(14(19)21-2)16-13(18)9-3-5-10(15)6-4-9/h3-6,11H,7-8,15H2,1-2H3,(H,16,18)/t11-/m0/s1/i3D,4D,5D,6D
InChIKeyKTNFJPQFZZYFPU-BECXPWMJSA-N
MW298.33 g/mol
LogP0.49
Rot. Bonds6

About dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate

dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate (PubChem CID 162641099) has the molecular formula C14H18N2O5 and a molecular weight of 298.33 g/mol. Its IUPAC name is dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate
PubChem CID162641099
Molecular FormulaC14H18N2O5
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Namedimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate
SMILES[2H]c1c([2H])c(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)c([2H])c([2H])c1N
InChIInChI=1S/C14H18N2O5/c1-20-12(17)8-7-11(14(19)21-2)16-13(18)9-3-5-10(15)6-4-9/h3-6,11H,7-8,15H2,1-2H3,(H,16,18)/t11-/m0/s1/i3D,4D,5D,6D
InChIKeyKTNFJPQFZZYFPU-BECXPWMJSA-N
XLogP0.49
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S)-2-[[2,3,5,6-tetradeuterio-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
CID 71752748
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
CID 169447362
2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82781117
dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate
CID 156517255
dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate
CID 10591918
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
dimethyl (2R)-2-[(2-fluoro-5-iodobenzoyl)amino]pentanedioate
CID 67868101
dimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane
CID 143020846
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate
CID 20624112
2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107702824
methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate
CID 59948600

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate (CID 162641099) is dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate is [2H]c1c([2H])c(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)c([2H])c([2H])c1N.
What is the InChIKey of dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate?
The InChIKey is KTNFJPQFZZYFPU-BECXPWMJSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-20-12(17)8-7-11(14(19)21-2)16-13(18)9-3-5-10(15)6-4-9/h3-6,11H,7-8,15H2,1-2H3,(H,16,18)/t11-/m0/s1/i3D,4D,5D,6D.
What are the key properties of dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate?
dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate has a molecular weight of 298.33 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(4-amino-2,3,5,6-tetradeuteriobenzoyl)amino]pentanedioate is sourced from PubChem (CID 162641099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).