benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate

C19H24N2O5 — CID 171888534

IUPACbenzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESNc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1CO
InChIInChI=1S/C19H24N2O5/c20-16-7-6-14(10-15(16)11-22)18(24)17(23)8-9-21-19(25)26-12-13-4-2-1-3-5-13/h1-7,10,17-18,22-24H,8-9,11-12,20H2,(H,21,25)
InChIKeyDTNCRPPDHIXZNS-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.47
Rot. Bonds8

About benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate

benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate (PubChem CID 171888534) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
PubChem CID171888534
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namebenzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
SMILESNc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1CO
InChIInChI=1S/C19H24N2O5/c20-16-7-6-14(10-15(16)11-22)18(24)17(23)8-9-21-19(25)26-12-13-4-2-1-3-5-13/h1-7,10,17-18,22-24H,8-9,11-12,20H2,(H,21,25)
InChIKeyDTNCRPPDHIXZNS-UHFFFAOYSA-N
XLogP1.47
TPSA125.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888327
2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid
CID 171889311
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497
benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171889172
benzyl N-[4-[4-(chloromethyl)-3-fluorophenyl]-3,4-dihydroxybutyl]carbamate
CID 171888275
benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889475
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
benzyl N-[4-[3-fluoro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888345
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
benzyl N-[3,4-dihydroxy-4-[4-(2-methylpropanoyl)phenyl]butyl]carbamate
CID 171889018
benzyl N-[4-[4-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888820

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate (CID 171888534) is benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate is Nc1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc1CO.
What is the InChIKey of benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
The InChIKey is DTNCRPPDHIXZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c20-16-7-6-14(10-15(16)11-22)18(24)17(23)8-9-21-19(25)26-12-13-4-2-1-3-5-13/h1-7,10,17-18,22-24H,8-9,11-12,20H2,(H,21,25).
What are the key properties of benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate has a molecular weight of 360.41 g/mol, XLogP of 1.47, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171888534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).