tert-butyl N-[1-[(1-hydroxy-2-oxo-5-phenylpentan-3-yl)amino]-3-(2-methylbutylamino)-1,3-dioxopropan-2-yl]carbamate

C24H37N3O6 — CID 70001773

IUPACtert-butyl N-[1-[(1-hydroxy-2-oxo-5-phenylpentan-3-yl)amino]-3-(2-methylbutylamino)-1,3-dioxopropan-2-yl]carbamate
SMILESCCC(C)CNC(=O)C(NC(=O)OC(C)(C)C)C(=O)NC(CCc1ccccc1)C(=O)CO
InChIInChI=1S/C24H37N3O6/c1-6-16(2)14-25-21(30)20(27-23(32)33-24(3,4)5)22(31)26-18(19(29)15-28)13-12-17-10-8-7-9-11-17/h7-11,16,18,20,28H,6,12-15H2,1-5H3,(H,25,30)(H,26,31)(H,27,32)
InChIKeyVBERSLGXEAHZDB-UHFFFAOYSA-N
MW463.58 g/mol
LogP1.72
Rot. Bonds12

About tert-butyl N-[1-[(1-hydroxy-2-oxo-5-phenylpentan-3-yl)amino]-3-(2-methylbutylamino)-1,3-dioxopropan-2-yl]carbamate

tert-butyl N-[1-[(1-hydroxy-2-oxo-5-phenylpentan-3-yl)amino]-3-(2-methylbutylamino)-1,3-dioxopropan-2-yl]carbamate (PubChem CID 70001773) has the molecular formula C24H37N3O6 and a molecular weight of 463.58 g/mol. Its IUPAC name is tert-butyl N-[1-[(1-hydroxy-2-oxo-5-phenylpentan-3-yl)amino]-3-(2-methylbutylamino)-1,3-dioxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1-hydroxy-2-oxo-5-phenylpentan-3-yl)amino]-3-(2-methylbutylamino)-1,3-dioxopropan-2-yl]carbamate
PubChem CID70001773
Molecular FormulaC24H37N3O6
Molecular Weight463.58 g/mol
Exact Mass463.27
IUPAC Nametert-butyl N-[1-[(1-hydroxy-2-oxo-5-phenylpentan-3-yl)amino]-3-(2-methylbutylamino)-1,3-dioxopropan-2-yl]carbamate
SMILESCCC(C)CNC(=O)C(NC(=O)OC(C)(C)C)C(=O)NC(CCc1ccccc1)C(=O)CO
InChIInChI=1S/C24H37N3O6/c1-6-16(2)14-25-21(30)20(27-23(32)33-24(3,4)5)22(31)26-18(19(29)15-28)13-12-17-10-8-7-9-11-17/h7-11,16,18,20,28H,6,12-15H2,1-5H3,(H,25,30)(H,26,31)(H,27,32)
InChIKeyVBERSLGXEAHZDB-UHFFFAOYSA-N
XLogP1.72
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.72
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

2-methylbutan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 118638342
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
tert-butyl N-[2-(4-phenylbutan-2-ylamino)butyl]carbamate
CID 107251008
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
tert-butyl N-[(2S,3S)-3-hydroxy-6-phenylhexan-2-yl]carbamate
CID 10891701
tert-butyl N-[1-(4-phenylbutan-2-ylamino)propan-2-yl]carbamate
CID 107247631
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1-hydroxy-2-oxo-5-phenylpentan-3-yl)amino]-3-(2-methylbutylamino)-1,3-dioxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1-hydroxy-2-oxo-5-phenylpentan-3-yl)amino]-3-(2-methylbutylamino)-1,3-dioxopropan-2-yl]carbamate (CID 70001773) is tert-butyl N-[1-[(1-hydroxy-2-oxo-5-phenylpentan-3-yl)amino]-3-(2-methylbutylamino)-1,3-dioxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1-hydroxy-2-oxo-5-phenylpentan-3-yl)amino]-3-(2-methylbutylamino)-1,3-dioxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1-hydroxy-2-oxo-5-phenylpentan-3-yl)amino]-3-(2-methylbutylamino)-1,3-dioxopropan-2-yl]carbamate is CCC(C)CNC(=O)C(NC(=O)OC(C)(C)C)C(=O)NC(CCc1ccccc1)C(=O)CO.
What is the InChIKey of tert-butyl N-[1-[(1-hydroxy-2-oxo-5-phenylpentan-3-yl)amino]-3-(2-methylbutylamino)-1,3-dioxopropan-2-yl]carbamate?
The InChIKey is VBERSLGXEAHZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O6/c1-6-16(2)14-25-21(30)20(27-23(32)33-24(3,4)5)22(31)26-18(19(29)15-28)13-12-17-10-8-7-9-11-17/h7-11,16,18,20,28H,6,12-15H2,1-5H3,(H,25,30)(H,26,31)(H,27,32).
What are the key properties of tert-butyl N-[1-[(1-hydroxy-2-oxo-5-phenylpentan-3-yl)amino]-3-(2-methylbutylamino)-1,3-dioxopropan-2-yl]carbamate?
tert-butyl N-[1-[(1-hydroxy-2-oxo-5-phenylpentan-3-yl)amino]-3-(2-methylbutylamino)-1,3-dioxopropan-2-yl]carbamate has a molecular weight of 463.58 g/mol, XLogP of 1.72, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1-hydroxy-2-oxo-5-phenylpentan-3-yl)amino]-3-(2-methylbutylamino)-1,3-dioxopropan-2-yl]carbamate is sourced from PubChem (CID 70001773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).