benzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate

C14H19NO3 — CID 156544549

IUPACbenzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate
SMILESCCC(C)(C)NC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-4-14(2,3)15-12(16)13(17)18-10-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H,15,16)
InChIKeyIPIGEPNDECMKNR-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.03
Rot. Bonds4

About benzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate

benzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate (PubChem CID 156544549) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is benzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate.

Molecular Properties

Compound Namebenzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate
PubChem CID156544549
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebenzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate
SMILESCCC(C)(C)NC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-4-14(2,3)15-12(16)13(17)18-10-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H,15,16)
InChIKeyIPIGEPNDECMKNR-UHFFFAOYSA-N
XLogP2.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-oxo-2-phenylmethoxyacetyl)amino]acetic acid
CID 22928363
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
(E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid
CID 134479356
benzyl (3S)-3-amino-2-oxo-3-phenylpentanoate
CID 174345690
benzyl N-[2-(tert-butylamino)-2-oxoacetyl]carbamate
CID 102231478
(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 146168448
benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
CID 104701636
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458
benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate
CID 18939208
benzyl 2-methylprop-2-enoate;butane
CID 174907722
2-oxo-2-[(4-phenylmethoxyphenyl)methoxy]acetic acid
CID 57045753

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate?
The IUPAC name of benzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate (CID 156544549) is benzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate.
What is the SMILES notation for benzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate?
The canonical SMILES for benzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate is CCC(C)(C)NC(=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate?
The InChIKey is IPIGEPNDECMKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-14(2,3)15-12(16)13(17)18-10-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H,15,16).
What are the key properties of benzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate?
benzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate has a molecular weight of 249.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate is sourced from PubChem (CID 156544549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).