benzyl N-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

C22H26N2O6 — CID 101250568

IUPACbenzyl N-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(=O)C[C@@H](O)[C@H](C)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O6/c1-16(25)13-20(26)17(2)24(22(28)30-15-19-11-7-4-8-12-19)23-21(27)29-14-18-9-5-3-6-10-18/h3-12,17,20,26H,13-15H2,1-2H3,(H,23,27)/t17-,20+/m0/s1
InChIKeySCXZAMVJTNZVEM-FXAWDEMLSA-N
MW414.46 g/mol
LogP3.20
Rot. Bonds8

About benzyl N-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 101250568) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID101250568
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Namebenzyl N-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(=O)C[C@@H](O)[C@H](C)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O6/c1-16(25)13-20(26)17(2)24(22(28)30-15-19-11-7-4-8-12-19)23-21(27)29-14-18-9-5-3-6-10-18/h3-12,17,20,26H,13-15H2,1-2H3,(H,23,27)/t17-,20+/m0/s1
InChIKeySCXZAMVJTNZVEM-FXAWDEMLSA-N
XLogP3.20
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 101250568) is benzyl N-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is CC(=O)C[C@@H](O)[C@H](C)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is SCXZAMVJTNZVEM-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-16(25)13-20(26)17(2)24(22(28)30-15-19-11-7-4-8-12-19)23-21(27)29-14-18-9-5-3-6-10-18/h3-12,17,20,26H,13-15H2,1-2H3,(H,23,27)/t17-,20+/m0/s1.
What are the key properties of benzyl N-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 414.46 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 101250568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).