2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid

C25H33N2O7- — CID 131716192

IUPAC2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O.COc1ccc(CC[NH-])cc1
InChIInChI=1S/C16H21NO6.C9H12NO/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11;1-11-9-4-2-8(3-5-9)6-7-10/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20);2-5,10H,6-7H2,1H3/q;-1/t12-;/m0./s1
InChIKeyBTJJVFMGBZJSMP-YDALLXLXSA-N
MW473.55 g/mol
LogP4.39
Rot. Bonds9

About 2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid

2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 131716192) has the molecular formula C25H33N2O7- and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID131716192
Molecular FormulaC25H33N2O7-
Molecular Weight473.55 g/mol
Exact Mass473.23
IUPAC Name2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O.COc1ccc(CC[NH-])cc1
InChIInChI=1S/C16H21NO6.C9H12NO/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11;1-11-9-4-2-8(3-5-9)6-7-10/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20);2-5,10H,6-7H2,1H3/q;-1/t12-;/m0./s1
InChIKeyBTJJVFMGBZJSMP-YDALLXLXSA-N
XLogP4.39
TPSA134.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid with MolForge

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Related Compounds

1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
(2R)-6-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
CID 166665028
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(4-methylsulfinylphenyl)methoxy]-4-oxobutanoic acid
CID 10786325
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 71508449
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of 2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid (CID 131716192) is 2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for 2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O.COc1ccc(CC[NH-])cc1.
What is the InChIKey of 2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is BTJJVFMGBZJSMP-YDALLXLXSA-N. The full InChI is InChI=1S/C16H21NO6.C9H12NO/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11;1-11-9-4-2-8(3-5-9)6-7-10/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20);2-5,10H,6-7H2,1H3/q;-1/t12-;/m0./s1.
What are the key properties of 2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid?
2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 473.55 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)ethylazanide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 131716192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).