benzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate

C25H29NO6 — CID 101216373

IUPACbenzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate
SMILESCC(=O)C[C@@H](O)[C@H](C[C@@H](CC(=O)c1ccccc1)NC(=O)OCc1ccccc1)C(C)=O
InChIInChI=1S/C25H29NO6/c1-17(27)13-24(30)22(18(2)28)14-21(15-23(29)20-11-7-4-8-12-20)26-25(31)32-16-19-9-5-3-6-10-19/h3-12,21-22,24,30H,13-16H2,1-2H3,(H,26,31)/t21-,22+,24+/m0/s1
InChIKeyVDCMDCONUBHYEL-WMTXJRDZSA-N
MW439.51 g/mol
LogP3.49
Rot. Bonds12

About benzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate

benzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate (PubChem CID 101216373) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is benzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate
PubChem CID101216373
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Namebenzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate
SMILESCC(=O)C[C@@H](O)[C@H](C[C@@H](CC(=O)c1ccccc1)NC(=O)OCc1ccccc1)C(C)=O
InChIInChI=1S/C25H29NO6/c1-17(27)13-24(30)22(18(2)28)14-21(15-23(29)20-11-7-4-8-12-20)26-25(31)32-16-19-9-5-3-6-10-19/h3-12,21-22,24,30H,13-16H2,1-2H3,(H,26,31)/t21-,22+,24+/m0/s1
InChIKeyVDCMDCONUBHYEL-WMTXJRDZSA-N
XLogP3.49
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate with MolForge

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Related Compounds

benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822
benzyl N-[(3S)-1-hydroxy-5-oxohexan-3-yl]carbamate
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(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
CID 123478644
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838
benzyl N-[(2S)-1-hydroxy-5-oxohexan-2-yl]carbamate
CID 66600444
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
benzyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 102386370
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(1R)-1-hydroxy-2-oxo-2-phenylethyl]carbamate
CID 27308455
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium
CID 13393135

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate (CID 101216373) is benzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate is CC(=O)C[C@@H](O)[C@H](C[C@@H](CC(=O)c1ccccc1)NC(=O)OCc1ccccc1)C(C)=O.
What is the InChIKey of benzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate?
The InChIKey is VDCMDCONUBHYEL-WMTXJRDZSA-N. The full InChI is InChI=1S/C25H29NO6/c1-17(27)13-24(30)22(18(2)28)14-21(15-23(29)20-11-7-4-8-12-20)26-25(31)32-16-19-9-5-3-6-10-19/h3-12,21-22,24,30H,13-16H2,1-2H3,(H,26,31)/t21-,22+,24+/m0/s1.
What are the key properties of benzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate?
benzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate has a molecular weight of 439.51 g/mol, XLogP of 3.49, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,5S,6R)-5-acetyl-6-hydroxy-1,8-dioxo-1-phenylnonan-3-yl]carbamate is sourced from PubChem (CID 101216373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).