tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene

C29H33NO7 — CID 67577177

IUPACtert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene
SMILESCC(=O)OCC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.c1ccc2ccccc2c1
InChIInChI=1S/C19H25NO7.C10H8/c1-13(21)25-12-16(22)15(10-17(23)27-19(2,3)4)20-18(24)26-11-14-8-6-5-7-9-14;1-2-6-10-8-4-3-7-9(10)5-1/h5-9,15H,10-12H2,1-4H3,(H,20,24);1-8H
InChIKeyUCTQKTKVVSHLML-UHFFFAOYSA-N
MW507.58 g/mol
LogP4.99
Rot. Bonds8

About tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene

tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene (PubChem CID 67577177) has the molecular formula C29H33NO7 and a molecular weight of 507.58 g/mol. Its IUPAC name is tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene.

Molecular Properties

Compound Nametert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene
PubChem CID67577177
Molecular FormulaC29H33NO7
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC Nametert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene
SMILESCC(=O)OCC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.c1ccc2ccccc2c1
InChIInChI=1S/C19H25NO7.C10H8/c1-13(21)25-12-16(22)15(10-17(23)27-19(2,3)4)20-18(24)26-11-14-8-6-5-7-9-14;1-2-6-10-8-4-3-7-9(10)5-1/h5-9,15H,10-12H2,1-4H3,(H,20,24);1-8H
InChIKeyUCTQKTKVVSHLML-UHFFFAOYSA-N
XLogP4.99
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
tert-butyl 5-[[1-[[5-acetyloxy-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 67612068
[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854749
bis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 157185375
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
tert-butyl (3R)-4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 69075784
tert-butyl 4-(2,2-dimethoxyethylamino)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 69075780
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene?
The IUPAC name of tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene (CID 67577177) is tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene.
What is the SMILES notation for tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene?
The canonical SMILES for tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene is CC(=O)OCC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene?
The InChIKey is UCTQKTKVVSHLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO7.C10H8/c1-13(21)25-12-16(22)15(10-17(23)27-19(2,3)4)20-18(24)26-11-14-8-6-5-7-9-14;1-2-6-10-8-4-3-7-9(10)5-1/h5-9,15H,10-12H2,1-4H3,(H,20,24);1-8H.
What are the key properties of tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene?
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene has a molecular weight of 507.58 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene is sourced from PubChem (CID 67577177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).