benzyl N-[(2S)-2,4-dihydroxybutyl]carbamate;benzyl N-[(2S)-2-hydroxy-4-trityloxybutyl]carbamate;dichloromethane

C44H50Cl2N2O8 — CID 158234775

IUPACbenzyl N-[(2S)-2,4-dihydroxybutyl]carbamate;benzyl N-[(2S)-2-hydroxy-4-trityloxybutyl]carbamate;dichloromethane
SMILESClCCl.O=C(NC[C@@H](O)CCO)OCc1ccccc1.O=C(NC[C@@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H31NO4.C12H17NO4.CH2Cl2/c33-29(23-32-30(34)35-24-25-13-5-1-6-14-25)21-22-36-31(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28;14-7-6-11(15)8-13-12(16)17-9-10-4-2-1-3-5-10;2-1-3/h1-20,29,33H,21-24H2,(H,32,34);1-5,11,14-15H,6-9H2,(H,13,16);1H2/t29-;11-;/m00./s1
InChIKeyGEVCHIOATBJUIC-PUNOIYHESA-N
MW805.80 g/mol
LogP7.75
Rot. Bonds17

About benzyl N-[(2S)-2,4-dihydroxybutyl]carbamate;benzyl N-[(2S)-2-hydroxy-4-trityloxybutyl]carbamate;dichloromethane

benzyl N-[(2S)-2,4-dihydroxybutyl]carbamate;benzyl N-[(2S)-2-hydroxy-4-trityloxybutyl]carbamate;dichloromethane (PubChem CID 158234775) has the molecular formula C44H50Cl2N2O8 and a molecular weight of 805.80 g/mol. Its IUPAC name is benzyl N-[(2S)-2,4-dihydroxybutyl]carbamate;benzyl N-[(2S)-2-hydroxy-4-trityloxybutyl]carbamate;dichloromethane.

Molecular Properties

Compound Namebenzyl N-[(2S)-2,4-dihydroxybutyl]carbamate;benzyl N-[(2S)-2-hydroxy-4-trityloxybutyl]carbamate;dichloromethane
PubChem CID158234775
Molecular FormulaC44H50Cl2N2O8
Molecular Weight805.80 g/mol
Exact Mass804.29
IUPAC Namebenzyl N-[(2S)-2,4-dihydroxybutyl]carbamate;benzyl N-[(2S)-2-hydroxy-4-trityloxybutyl]carbamate;dichloromethane
SMILESClCCl.O=C(NC[C@@H](O)CCO)OCc1ccccc1.O=C(NC[C@@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H31NO4.C12H17NO4.CH2Cl2/c33-29(23-32-30(34)35-24-25-13-5-1-6-14-25)21-22-36-31(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28;14-7-6-11(15)8-13-12(16)17-9-10-4-2-1-3-5-10;2-1-3/h1-20,29,33H,21-24H2,(H,32,34);1-5,11,14-15H,6-9H2,(H,13,16);1H2/t29-;11-;/m00./s1
InChIKeyGEVCHIOATBJUIC-PUNOIYHESA-N
XLogP7.75
TPSA146.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.80
LogP ≤ 57.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-2-hydroxy-4-trityloxybutyl]carbamate
CID 59735285
benzyl N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate
CID 68749958
4-amino-N-[(2R)-2-hydroxy-4-trityloxybutyl]butanamide
CID 21023353
1,5-ditrityloxypentan-3-ol
CID 140507927
(2R)-1-amino-4-trityloxybutan-2-ol
CID 69243121
benzyl N-(3,4-dihydroxybutyl)carbamate
CID 66736526
methyl 2-hydroxy-3,3-diphenyl-3-[2-(phenylmethoxycarbonylamino)ethoxy]propanoate
CID 18675620
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-[(2R)-2-hydroxy-3-phenoxypropyl]carbamate
CID 102235547
(2S)-2-(phenylmethoxycarbonylamino)-3-trityloxypropanoic acid
CID 56777141
1,4-ditrityloxybutan-2-ol
CID 13443283
4-trityloxybutane-1,3-diol
CID 14027583

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2,4-dihydroxybutyl]carbamate;benzyl N-[(2S)-2-hydroxy-4-trityloxybutyl]carbamate;dichloromethane?
The IUPAC name of benzyl N-[(2S)-2,4-dihydroxybutyl]carbamate;benzyl N-[(2S)-2-hydroxy-4-trityloxybutyl]carbamate;dichloromethane (CID 158234775) is benzyl N-[(2S)-2,4-dihydroxybutyl]carbamate;benzyl N-[(2S)-2-hydroxy-4-trityloxybutyl]carbamate;dichloromethane.
What is the SMILES notation for benzyl N-[(2S)-2,4-dihydroxybutyl]carbamate;benzyl N-[(2S)-2-hydroxy-4-trityloxybutyl]carbamate;dichloromethane?
The canonical SMILES for benzyl N-[(2S)-2,4-dihydroxybutyl]carbamate;benzyl N-[(2S)-2-hydroxy-4-trityloxybutyl]carbamate;dichloromethane is ClCCl.O=C(NC[C@@H](O)CCO)OCc1ccccc1.O=C(NC[C@@H](O)CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-2,4-dihydroxybutyl]carbamate;benzyl N-[(2S)-2-hydroxy-4-trityloxybutyl]carbamate;dichloromethane?
The InChIKey is GEVCHIOATBJUIC-PUNOIYHESA-N. The full InChI is InChI=1S/C31H31NO4.C12H17NO4.CH2Cl2/c33-29(23-32-30(34)35-24-25-13-5-1-6-14-25)21-22-36-31(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28;14-7-6-11(15)8-13-12(16)17-9-10-4-2-1-3-5-10;2-1-3/h1-20,29,33H,21-24H2,(H,32,34);1-5,11,14-15H,6-9H2,(H,13,16);1H2/t29-;11-;/m00./s1.
What are the key properties of benzyl N-[(2S)-2,4-dihydroxybutyl]carbamate;benzyl N-[(2S)-2-hydroxy-4-trityloxybutyl]carbamate;dichloromethane?
benzyl N-[(2S)-2,4-dihydroxybutyl]carbamate;benzyl N-[(2S)-2-hydroxy-4-trityloxybutyl]carbamate;dichloromethane has a molecular weight of 805.80 g/mol, XLogP of 7.75, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2,4-dihydroxybutyl]carbamate;benzyl N-[(2S)-2-hydroxy-4-trityloxybutyl]carbamate;dichloromethane is sourced from PubChem (CID 158234775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).