benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate

C27H27NO5 — CID 154713972

IUPACbenzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate
SMILESO=CCC(CC(C(=O)OCc1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H27NO5/c29-17-16-24(28-27(31)33-20-22-12-6-2-7-13-22)18-25(23-14-8-3-9-15-23)26(30)32-19-21-10-4-1-5-11-21/h1-15,17,24-25H,16,18-20H2,(H,28,31)
InChIKeyADZUKNKXCLKMPQ-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.79
Rot. Bonds11

About benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate

benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 154713972) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namebenzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate
PubChem CID154713972
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Namebenzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate
SMILESO=CCC(CC(C(=O)OCc1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H27NO5/c29-17-16-24(28-27(31)33-20-22-12-6-2-7-13-22)18-25(23-14-8-3-9-15-23)26(30)32-19-21-10-4-1-5-11-21/h1-15,17,24-25H,16,18-20H2,(H,28,31)
InChIKeyADZUKNKXCLKMPQ-UHFFFAOYSA-N
XLogP4.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(2-oxoethyl)-2-phenyl-6-phenylmethoxyhexanoate
CID 154713429
4-O-benzyl 1-O-methyl (2S,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)butanedioate
CID 59108919
benzyl N-[1-(3-fluorophenyl)-3-oxopropyl]carbamate
CID 20758956
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl N-[1-(benzylamino)-3-hydroxypropan-2-yl]carbamate
CID 10380925
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
CID 90925413
benzyl N-[(3R)-3-hydroxy-5-oxopentyl]carbamate
CID 153495639
benzyl N-[(2S)-1-hydroxy-5-oxohexan-2-yl]carbamate
CID 66600444
benzyl N-(1-formamido-4-methylpentan-2-yl)carbamate
CID 139240042
benzyl N-[1-(prop-2-enylamino)pent-4-en-2-yl]carbamate
CID 155622758
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061

Frequently Asked Questions

What is the IUPAC name of benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate (CID 154713972) is benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate is O=CCC(CC(C(=O)OCc1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is ADZUKNKXCLKMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c29-17-16-24(28-27(31)33-20-22-12-6-2-7-13-22)18-25(23-14-8-3-9-15-23)26(30)32-19-21-10-4-1-5-11-21/h1-15,17,24-25H,16,18-20H2,(H,28,31).
What are the key properties of benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate?
benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 445.52 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-oxo-2-phenyl-4-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 154713972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).