[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate

C20H28N2O9 — CID 46935245

IUPAC[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(N)=O)cc1OC(=O)OCC
InChIInChI=1S/C20H28N2O9/c1-6-27-18(25)29-14-9-8-12(11-15(14)30-19(26)28-7-2)10-13(16(21)23)22-17(24)31-20(3,4)5/h8-9,11,13H,6-7,10H2,1-5H3,(H2,21,23)(H,22,24)/t13-/m0/s1
InChIKeyAUPPTDBWADSBIK-ZDUSSCGKSA-N
MW440.45 g/mol
LogP2.68
Rot. Bonds8

About [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate

[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate (PubChem CID 46935245) has the molecular formula C20H28N2O9 and a molecular weight of 440.45 g/mol. Its IUPAC name is [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate
PubChem CID46935245
Molecular FormulaC20H28N2O9
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(N)=O)cc1OC(=O)OCC
InChIInChI=1S/C20H28N2O9/c1-6-27-18(25)29-14-9-8-12(11-15(14)30-19(26)28-7-2)10-13(16(21)23)22-17(24)31-20(3,4)5/h8-9,11,13H,6-7,10H2,1-5H3,(H2,21,23)(H,22,24)/t13-/m0/s1
InChIKeyAUPPTDBWADSBIK-ZDUSSCGKSA-N
XLogP2.68
TPSA152.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15296560
[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 159323456
methyl (2S)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10342355
[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 58139666
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
CID 12831198
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
[4-[(2S)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90152346

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate?
The IUPAC name of [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate (CID 46935245) is [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate.
What is the SMILES notation for [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate?
The canonical SMILES for [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(N)=O)cc1OC(=O)OCC.
What is the InChIKey of [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate?
The InChIKey is AUPPTDBWADSBIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H28N2O9/c1-6-27-18(25)29-14-9-8-12(11-15(14)30-19(26)28-7-2)10-13(16(21)23)22-17(24)31-20(3,4)5/h8-9,11,13H,6-7,10H2,1-5H3,(H2,21,23)(H,22,24)/t13-/m0/s1.
What are the key properties of [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate?
[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate has a molecular weight of 440.45 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate is sourced from PubChem (CID 46935245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).