ethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate

C15H21NO4 — CID 124927682

IUPACethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC[C@@H](C)Cc1ccc(OC)cc1
InChIInChI=1S/C15H21NO4/c1-4-20-15(18)14(17)16-10-11(2)9-12-5-7-13(19-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeySEASJINBUXSKPB-NSHDSACASA-N
MW279.34 g/mol
LogP1.55
Rot. Bonds6

About ethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate

ethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate (PubChem CID 124927682) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate
PubChem CID124927682
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC[C@@H](C)Cc1ccc(OC)cc1
InChIInChI=1S/C15H21NO4/c1-4-20-15(18)14(17)16-10-11(2)9-12-5-7-13(19-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeySEASJINBUXSKPB-NSHDSACASA-N
XLogP1.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(4-methoxyphenyl)butan-2-ylamino]-2-oxoacetate
CID 54351907
N-[3-(4-methoxyphenyl)-2-methylpropyl]-2-(methylamino)acetamide;hydrochloride
CID 120705474
ethyl 2-[[3-(4-methoxyphenyl)-2-methylpropyl]amino]benzoate
CID 139608521
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
3-[[3-(4-methoxyphenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid
CID 122008074
N-[(2R)-3-(4-methoxyphenyl)-2-methylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 124571320
N-[3-(4-methoxyphenyl)-2-methylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 122156338
ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
ethyl 2-(2-methylpropylamino)-2-oxoacetate
CID 4143950
2-[[(butan-2-ylamino)-[[3-(4-methoxyphenyl)-2-methylpropyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110035543
ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate
CID 63960113

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate (CID 124927682) is ethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate is CCOC(=O)C(=O)NC[C@@H](C)Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate?
The InChIKey is SEASJINBUXSKPB-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-20-15(18)14(17)16-10-11(2)9-12-5-7-13(19-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate?
ethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate has a molecular weight of 279.34 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-3-(4-methoxyphenyl)-2-methylpropyl]amino]-2-oxoacetate is sourced from PubChem (CID 124927682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).