2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

C18H27NO6 — CID 174602962

IUPAC2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCCOC(C(=O)O)C(NC(=O)OC(C)(C)C)(OCC)c1ccccc1
InChIInChI=1S/C18H27NO6/c1-6-23-14(15(20)21)18(24-7-2,13-11-9-8-10-12-13)19-16(22)25-17(3,4)5/h8-12,14H,6-7H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyBCFXZVOMQYBBBC-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.89
Rot. Bonds8

About 2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 174602962) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID174602962
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCCOC(C(=O)O)C(NC(=O)OC(C)(C)C)(OCC)c1ccccc1
InChIInChI=1S/C18H27NO6/c1-6-23-14(15(20)21)18(24-7-2,13-11-9-8-10-12-13)19-16(22)25-17(3,4)5/h8-12,14H,6-7H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyBCFXZVOMQYBBBC-UHFFFAOYSA-N
XLogP2.89
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(ethylamino)-1-oxo-2-phenylpropan-2-yl]carbamate
CID 102563275
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
ethyl N-(1-hydroxy-2-phenylpropan-2-yl)carbamate
CID 105059191
tert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate
CID 87841982
acetic acid;tert-butyl N-(1-amino-1-imino-2-phenylpropan-2-yl)carbamate
CID 155819932
tert-butyl N-[1-[3-(hydroxymethyl)phenyl]-1-phenylethyl]carbamate
CID 69174431
3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid
CID 18997157
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate
CID 21357710
methoxymethylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 91476409
tert-butyl N-[(1R)-1-dimethoxyphosphoryl-1-phenylethyl]carbamate
CID 122225403

Frequently Asked Questions

What is the IUPAC name of 2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 174602962) is 2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is CCOC(C(=O)O)C(NC(=O)OC(C)(C)C)(OCC)c1ccccc1.
What is the InChIKey of 2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is BCFXZVOMQYBBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6/c1-6-23-14(15(20)21)18(24-7-2,13-11-9-8-10-12-13)19-16(22)25-17(3,4)5/h8-12,14H,6-7H2,1-5H3,(H,19,22)(H,20,21).
What are the key properties of 2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 174602962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).