tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate

C23H28N2O5 — CID 71159599

IUPACtert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C23H28N2O5/c1-23(2,3)30-22(29)25-19(14-15-7-5-4-6-8-15)21(28)20(27)18(24)13-16-9-11-17(26)12-10-16/h4-12,18-19,26H,13-14,24H2,1-3H3,(H,25,29)/t18-,19-/m0/s1
InChIKeyOAWHAGJFECFWMU-OALUTQOASA-N
MW412.49 g/mol
LogP2.54
Rot. Bonds8

About tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate (PubChem CID 71159599) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate
PubChem CID71159599
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Nametert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C23H28N2O5/c1-23(2,3)30-22(29)25-19(14-15-7-5-4-6-8-15)21(28)20(27)18(24)13-16-9-11-17(26)12-10-16/h4-12,18-19,26H,13-14,24H2,1-3H3,(H,25,29)/t18-,19-/m0/s1
InChIKeyOAWHAGJFECFWMU-OALUTQOASA-N
XLogP2.54
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
benzhydryl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560579
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoate
CID 10063801
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
methyl 3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 175129448
(2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 10324753
methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10871564
benzyl (2R)-3-bromo-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 101255341

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate (CID 71159599) is tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is OAWHAGJFECFWMU-OALUTQOASA-N. The full InChI is InChI=1S/C23H28N2O5/c1-23(2,3)30-22(29)25-19(14-15-7-5-4-6-8-15)21(28)20(27)18(24)13-16-9-11-17(26)12-10-16/h4-12,18-19,26H,13-14,24H2,1-3H3,(H,25,29)/t18-,19-/m0/s1.
What are the key properties of tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 412.49 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 71159599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).