dimethyl 2-[amino(benzoyl)amino]-2-hydroxypropanedioate

C12H14N2O6 — CID 22213779

IUPACdimethyl 2-[amino(benzoyl)amino]-2-hydroxypropanedioate
SMILESCOC(=O)C(O)(C(=O)OC)N(N)C(=O)c1ccccc1
InChIInChI=1S/C12H14N2O6/c1-19-10(16)12(18,11(17)20-2)14(13)9(15)8-6-4-3-5-7-8/h3-7,18H,13H2,1-2H3
InChIKeyJXMVBUIHJXQAKE-UHFFFAOYSA-N
MW282.25 g/mol
LogP-0.96
Rot. Bonds4

About dimethyl 2-[amino(benzoyl)amino]-2-hydroxypropanedioate

dimethyl 2-[amino(benzoyl)amino]-2-hydroxypropanedioate (PubChem CID 22213779) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is dimethyl 2-[amino(benzoyl)amino]-2-hydroxypropanedioate.

Molecular Properties

Compound Namedimethyl 2-[amino(benzoyl)amino]-2-hydroxypropanedioate
PubChem CID22213779
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namedimethyl 2-[amino(benzoyl)amino]-2-hydroxypropanedioate
SMILESCOC(=O)C(O)(C(=O)OC)N(N)C(=O)c1ccccc1
InChIInChI=1S/C12H14N2O6/c1-19-10(16)12(18,11(17)20-2)14(13)9(15)8-6-4-3-5-7-8/h3-7,18H,13H2,1-2H3
InChIKeyJXMVBUIHJXQAKE-UHFFFAOYSA-N
XLogP-0.96
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-amino-N-benzoylcarbamate
CID 69339963
methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832
methyl 2-amino-2-hydroxy-3-oxo-3-phenylpropanoate
CID 70380510
benzoic acid;methanamine
CID 158244769
N-benzoyl-4-methylbenzohydrazide
CID 174274321
methyl 2-benzoyl-2-hydroxy-3-oxobutanoate
CID 59771887
2-[benzoyl-(1,3-dimethoxy-1,3-dioxo-2-phenylpropan-2-yl)amino]acetic acid
CID 58928007
N-(2-methylpent-4-en-2-yl)benzohydrazide
CID 19367786
methyl 2-[benzoyl(ethyl)amino]acetate
CID 57002755
N,N-dimethoxybenzamide;2,2,2-trifluoroacetic acid
CID 161381447
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
methyl (2R)-3-[benzoyl(methyl)amino]-2-hydroxy-3-phenylpropanoate
CID 163550251

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[amino(benzoyl)amino]-2-hydroxypropanedioate?
The IUPAC name of dimethyl 2-[amino(benzoyl)amino]-2-hydroxypropanedioate (CID 22213779) is dimethyl 2-[amino(benzoyl)amino]-2-hydroxypropanedioate.
What is the SMILES notation for dimethyl 2-[amino(benzoyl)amino]-2-hydroxypropanedioate?
The canonical SMILES for dimethyl 2-[amino(benzoyl)amino]-2-hydroxypropanedioate is COC(=O)C(O)(C(=O)OC)N(N)C(=O)c1ccccc1.
What is the InChIKey of dimethyl 2-[amino(benzoyl)amino]-2-hydroxypropanedioate?
The InChIKey is JXMVBUIHJXQAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-19-10(16)12(18,11(17)20-2)14(13)9(15)8-6-4-3-5-7-8/h3-7,18H,13H2,1-2H3.
What are the key properties of dimethyl 2-[amino(benzoyl)amino]-2-hydroxypropanedioate?
dimethyl 2-[amino(benzoyl)amino]-2-hydroxypropanedioate has a molecular weight of 282.25 g/mol, XLogP of -0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[amino(benzoyl)amino]-2-hydroxypropanedioate is sourced from PubChem (CID 22213779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).