benzyl N-[(2S)-1-hydroxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

C22H28N2O5 — CID 71528485

IUPACbenzyl N-[(2S)-1-hydroxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCCCC[C@@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H28N2O5/c1-2-3-14-20(15-25)24(22(27)29-17-19-12-8-5-9-13-19)23-21(26)28-16-18-10-6-4-7-11-18/h4-13,20,25H,2-3,14-17H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyNFEUKUNIBNZEJU-FQEVSTJZSA-N
MW400.48 g/mol
LogP4.02
Rot. Bonds9

About benzyl N-[(2S)-1-hydroxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(2S)-1-hydroxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 71528485) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is benzyl N-[(2S)-1-hydroxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-hydroxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID71528485
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namebenzyl N-[(2S)-1-hydroxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCCCC[C@@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H28N2O5/c1-2-3-14-20(15-25)24(22(27)29-17-19-12-8-5-9-13-19)23-21(26)28-16-18-10-6-4-7-11-18/h4-13,20,25H,2-3,14-17H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyNFEUKUNIBNZEJU-FQEVSTJZSA-N
XLogP4.02
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-hydroxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-hydroxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(2S)-1-hydroxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 71528485) is benzyl N-[(2S)-1-hydroxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-hydroxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(2S)-1-hydroxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is CCCC[C@@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-hydroxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is NFEUKUNIBNZEJU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-2-3-14-20(15-25)24(22(27)29-17-19-12-8-5-9-13-19)23-21(26)28-16-18-10-6-4-7-11-18/h4-13,20,25H,2-3,14-17H2,1H3,(H,23,26)/t20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-hydroxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(2S)-1-hydroxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 400.48 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-hydroxyhexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 71528485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).