benzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

C21H26N2O5 — CID 102043450

IUPACbenzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(C)[C@@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O5/c1-16(2)19(13-24)23(21(26)28-15-18-11-7-4-8-12-18)22-20(25)27-14-17-9-5-3-6-10-17/h3-12,16,19,24H,13-15H2,1-2H3,(H,22,25)/t19-/m1/s1
InChIKeySEICTESBEKSBCK-LJQANCHMSA-N
MW386.45 g/mol
LogP3.48
Rot. Bonds7

About benzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 102043450) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is benzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID102043450
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namebenzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(C)[C@@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O5/c1-16(2)19(13-24)23(21(26)28-15-18-11-7-4-8-12-18)22-20(25)27-14-17-9-5-3-6-10-17/h3-12,16,19,24H,13-15H2,1-2H3,(H,22,25)/t19-/m1/s1
InChIKeySEICTESBEKSBCK-LJQANCHMSA-N
XLogP3.48
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 102043450) is benzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is CC(C)[C@@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is SEICTESBEKSBCK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-16(2)19(13-24)23(21(26)28-15-18-11-7-4-8-12-18)22-20(25)27-14-17-9-5-3-6-10-17/h3-12,16,19,24H,13-15H2,1-2H3,(H,22,25)/t19-/m1/s1.
What are the key properties of benzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 386.45 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 102043450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).