benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate

C18H22N2O3 — CID 56996199

IUPACbenzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate
SMILESNC(NC(=O)OCc1ccccc1)[C@H](O)CCc1ccccc1
InChIInChI=1S/C18H22N2O3/c19-17(16(21)12-11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16-17,21H,11-13,19H2,(H,20,22)/t16-,17?/m1/s1
InChIKeyMOURAPFZYROHGX-TZHYSIJRSA-N
MW314.38 g/mol
LogP2.19
Rot. Bonds7

About benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate

benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate (PubChem CID 56996199) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate
PubChem CID56996199
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Namebenzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate
SMILESNC(NC(=O)OCc1ccccc1)[C@H](O)CCc1ccccc1
InChIInChI=1S/C18H22N2O3/c19-17(16(21)12-11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16-17,21H,11-13,19H2,(H,20,22)/t16-,17?/m1/s1
InChIKeyMOURAPFZYROHGX-TZHYSIJRSA-N
XLogP2.19
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate (CID 56996199) is benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate is NC(NC(=O)OCc1ccccc1)[C@H](O)CCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate?
The InChIKey is MOURAPFZYROHGX-TZHYSIJRSA-N. The full InChI is InChI=1S/C18H22N2O3/c19-17(16(21)12-11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16-17,21H,11-13,19H2,(H,20,22)/t16-,17?/m1/s1.
What are the key properties of benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate?
benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate has a molecular weight of 314.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-amino-2-hydroxy-4-phenylbutyl]carbamate is sourced from PubChem (CID 56996199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).