benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate

C23H30N2O5 — CID 102125378

IUPACbenzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(C)C(CCCO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H30N2O5/c1-18(2)21(14-9-15-26)25(23(28)30-17-20-12-7-4-8-13-20)24-22(27)29-16-19-10-5-3-6-11-19/h3-8,10-13,18,21,26H,9,14-17H2,1-2H3,(H,24,27)
InChIKeyPEAHMBMCKVGZKO-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.26
Rot. Bonds9

About benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 102125378) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID102125378
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Namebenzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(C)C(CCCO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H30N2O5/c1-18(2)21(14-9-15-26)25(23(28)30-17-20-12-7-4-8-13-20)24-22(27)29-16-19-10-5-3-6-11-19/h3-8,10-13,18,21,26H,9,14-17H2,1-2H3,(H,24,27)
InChIKeyPEAHMBMCKVGZKO-UHFFFAOYSA-N
XLogP4.26
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 101057216
benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 122224620
ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate
CID 102125371
benzyl N-[(1S)-1,4-dihydroxybutyl]carbamate
CID 70402613
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
benzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 102230944
benzyl N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 102230942
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 138977333
benzyl (3R)-6-hydroxy-3-methylhexanoate
CID 58080848
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 143560120

Frequently Asked Questions

What is the IUPAC name of benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate (CID 102125378) is benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate is CC(C)C(CCCO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is PEAHMBMCKVGZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-18(2)21(14-9-15-26)25(23(28)30-17-20-12-7-4-8-13-20)24-22(27)29-16-19-10-5-3-6-11-19/h3-8,10-13,18,21,26H,9,14-17H2,1-2H3,(H,24,27).
What are the key properties of benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 414.50 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 102125378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).