4-(benzylamino)-2-tert-butyl-5-(4-hydroxyphenyl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

C30H34N2O6 — CID 22903329

IUPAC4-(benzylamino)-2-tert-butyl-5-(4-hydroxyphenyl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)C(NC(=O)OCc1ccccc1)(C(=O)O)C(=O)C(Cc1ccc(O)cc1)NCc1ccccc1
InChIInChI=1S/C30H34N2O6/c1-29(2,3)30(27(35)36,32-28(37)38-20-23-12-8-5-9-13-23)26(34)25(18-21-14-16-24(33)17-15-21)31-19-22-10-6-4-7-11-22/h4-17,25,31,33H,18-20H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyBQICKTVNORNTNI-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.46
Rot. Bonds11

About 4-(benzylamino)-2-tert-butyl-5-(4-hydroxyphenyl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

4-(benzylamino)-2-tert-butyl-5-(4-hydroxyphenyl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 22903329) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-(benzylamino)-2-tert-butyl-5-(4-hydroxyphenyl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name4-(benzylamino)-2-tert-butyl-5-(4-hydroxyphenyl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID22903329
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC Name4-(benzylamino)-2-tert-butyl-5-(4-hydroxyphenyl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C)C(NC(=O)OCc1ccccc1)(C(=O)O)C(=O)C(Cc1ccc(O)cc1)NCc1ccccc1
InChIInChI=1S/C30H34N2O6/c1-29(2,3)30(27(35)36,32-28(37)38-20-23-12-8-5-9-13-23)26(34)25(18-21-14-16-24(33)17-15-21)31-19-22-10-6-4-7-11-22/h4-17,25,31,33H,18-20H2,1-3H3,(H,32,37)(H,35,36)
InChIKeyBQICKTVNORNTNI-UHFFFAOYSA-N
XLogP4.46
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
CID 140618635
sodium (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 23678665
(2R)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 45049858
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 86308261
benzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 71395445

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-tert-butyl-5-(4-hydroxyphenyl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 4-(benzylamino)-2-tert-butyl-5-(4-hydroxyphenyl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 22903329) is 4-(benzylamino)-2-tert-butyl-5-(4-hydroxyphenyl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 4-(benzylamino)-2-tert-butyl-5-(4-hydroxyphenyl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 4-(benzylamino)-2-tert-butyl-5-(4-hydroxyphenyl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is CC(C)(C)C(NC(=O)OCc1ccccc1)(C(=O)O)C(=O)C(Cc1ccc(O)cc1)NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-2-tert-butyl-5-(4-hydroxyphenyl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is BQICKTVNORNTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-29(2,3)30(27(35)36,32-28(37)38-20-23-12-8-5-9-13-23)26(34)25(18-21-14-16-24(33)17-15-21)31-19-22-10-6-4-7-11-22/h4-17,25,31,33H,18-20H2,1-3H3,(H,32,37)(H,35,36).
What are the key properties of 4-(benzylamino)-2-tert-butyl-5-(4-hydroxyphenyl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
4-(benzylamino)-2-tert-butyl-5-(4-hydroxyphenyl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 518.61 g/mol, XLogP of 4.46, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-tert-butyl-5-(4-hydroxyphenyl)-3-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 22903329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).