tert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate

C25H38N2O6 — CID 159663662

IUPACtert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate
SMILESCC(C)(C)OC(=O)CC(CCCCNCC(=O)c1ccccc1)C(=O)NCCCC(=O)CO
InChIInChI=1S/C25H38N2O6/c1-25(2,3)33-23(31)16-20(24(32)27-15-9-13-21(29)18-28)12-7-8-14-26-17-22(30)19-10-5-4-6-11-19/h4-6,10-11,20,26,28H,7-9,12-18H2,1-3H3,(H,27,32)
InChIKeyOMSHANXWWWIMAH-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.43
Rot. Bonds16

About tert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate

tert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate (PubChem CID 159663662) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is tert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate.

Molecular Properties

Compound Nametert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate
PubChem CID159663662
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Nametert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate
SMILESCC(C)(C)OC(=O)CC(CCCCNCC(=O)c1ccccc1)C(=O)NCCCC(=O)CO
InChIInChI=1S/C25H38N2O6/c1-25(2,3)33-23(31)16-20(24(32)27-15-9-13-21(29)18-28)12-7-8-14-26-17-22(30)19-10-5-4-6-11-19/h4-6,10-11,20,26,28H,7-9,12-18H2,1-3H3,(H,27,32)
InChIKeyOMSHANXWWWIMAH-UHFFFAOYSA-N
XLogP2.43
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(benzylcarbamoyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18322837
tert-butyl (2S)-2-(methylamino)-6-(phenacylamino)hexanoate
CID 71275657
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid
CID 176600849
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550
2-(4-hydroxybutylamino)-1-phenylethanone
CID 15748500
phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 57134077
3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid
CID 58852603
2-(hexylamino)-1-phenylethanone
CID 82101185
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
(2R)-2-methyl-5-(phenacylamino)pentanoic acid
CID 118133420
tert-butyl (3R)-3-benzyl-4-oxo-4-[[2-oxo-2-[2-oxo-2-(2-phenylethylamino)ethoxy]ethyl]amino]butanoate
CID 58406255
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate?
The IUPAC name of tert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate (CID 159663662) is tert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate.
What is the SMILES notation for tert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate?
The canonical SMILES for tert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate is CC(C)(C)OC(=O)CC(CCCCNCC(=O)c1ccccc1)C(=O)NCCCC(=O)CO.
What is the InChIKey of tert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate?
The InChIKey is OMSHANXWWWIMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O6/c1-25(2,3)33-23(31)16-20(24(32)27-15-9-13-21(29)18-28)12-7-8-14-26-17-22(30)19-10-5-4-6-11-19/h4-6,10-11,20,26,28H,7-9,12-18H2,1-3H3,(H,27,32).
What are the key properties of tert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate?
tert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate has a molecular weight of 462.59 g/mol, XLogP of 2.43, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-hydroxy-4-oxopentyl)carbamoyl]-7-(phenacylamino)heptanoate is sourced from PubChem (CID 159663662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).