phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

C21H23NO6 — CID 46946616

IUPACphenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)OC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO6/c1-21(2,3)28-19(24)22-17(16-12-8-5-9-13-16)18(23)27-20(25)26-14-15-10-6-4-7-11-15/h4-13,17H,14H2,1-3H3,(H,22,24)/t17-/m0/s1
InChIKeyKILJFSJBWBBMPD-KRWDZBQOSA-N
MW385.42 g/mol
LogP4.13
Rot. Bonds5

About phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (PubChem CID 46946616) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

Molecular Properties

Compound Namephenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
PubChem CID46946616
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namephenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)OC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO6/c1-21(2,3)28-19(24)22-17(16-12-8-5-9-13-16)18(23)27-20(25)26-14-15-10-6-4-7-11-15/h4-13,17H,14H2,1-3H3,(H,22,24)/t17-/m0/s1
InChIKeyKILJFSJBWBBMPD-KRWDZBQOSA-N
XLogP4.13
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.13
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

benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
CID 123613469
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate
CID 102234074
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;zinc
CID 59740969
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015

Frequently Asked Questions

What is the IUPAC name of phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The IUPAC name of phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (CID 46946616) is phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.
What is the SMILES notation for phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The canonical SMILES for phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is CC(C)(C)OC(=O)N[C@H](C(=O)OC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The InChIKey is KILJFSJBWBBMPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23NO6/c1-21(2,3)28-19(24)22-17(16-12-8-5-9-13-16)18(23)27-20(25)26-14-15-10-6-4-7-11-15/h4-13,17H,14H2,1-3H3,(H,22,24)/t17-/m0/s1.
What are the key properties of phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate has a molecular weight of 385.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is sourced from PubChem (CID 46946616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).