ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate

C14H17NO6 — CID 102234074

IUPACethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate
SMILESCCOC(=O)N[C@H](C(=O)OC(=O)OCC)c1ccccc1
InChIInChI=1S/C14H17NO6/c1-3-19-13(17)15-11(10-8-6-5-7-9-10)12(16)21-14(18)20-4-2/h5-9,11H,3-4H2,1-2H3,(H,15,17)/t11-/m0/s1
InChIKeyHGOKZJMLICIRGY-NSHDSACASA-N
MW295.29 g/mol
LogP2.17
Rot. Bonds5

About ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate

ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate (PubChem CID 102234074) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate.

Molecular Properties

Compound Nameethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate
PubChem CID102234074
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Nameethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate
SMILESCCOC(=O)N[C@H](C(=O)OC(=O)OCC)c1ccccc1
InChIInChI=1S/C14H17NO6/c1-3-19-13(17)15-11(10-8-6-5-7-9-10)12(16)21-14(18)20-4-2/h5-9,11H,3-4H2,1-2H3,(H,15,17)/t11-/m0/s1
InChIKeyHGOKZJMLICIRGY-NSHDSACASA-N
XLogP2.17
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate
CID 91750971
[(2R)-2-(ethoxycarbonylamino)-2-phenylethyl] ethyl carbonate
CID 102239022
ethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate
CID 57186789
phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 46946616
ethyl N-[(R)-ethoxy(phenyl)methyl]carbamate
CID 7315555
ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
CID 102489983
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
ethyl N-[(4-methylphenyl)-phenylmethyl]carbamate
CID 50917501
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
CID 88844476
ethyl N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]carbamate
CID 110286950
ethyl N-[cyano(phenyl)methyl]carbamate
CID 60763548

Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate?
The IUPAC name of ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate (CID 102234074) is ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate.
What is the SMILES notation for ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate?
The canonical SMILES for ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate is CCOC(=O)N[C@H](C(=O)OC(=O)OCC)c1ccccc1.
What is the InChIKey of ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate?
The InChIKey is HGOKZJMLICIRGY-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO6/c1-3-19-13(17)15-11(10-8-6-5-7-9-10)12(16)21-14(18)20-4-2/h5-9,11H,3-4H2,1-2H3,(H,15,17)/t11-/m0/s1.
What are the key properties of ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate?
ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate has a molecular weight of 295.29 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate is sourced from PubChem (CID 102234074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).