benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate

C18H21BrN2O4 — CID 171889522

IUPACbenzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate
SMILESNc1ccc(Br)cc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H21BrN2O4/c19-13-6-7-15(20)14(10-13)17(23)16(22)8-9-21-18(24)25-11-12-4-2-1-3-5-12/h1-7,10,16-17,22-23H,8-9,11,20H2,(H,21,24)
InChIKeyFVCLSOGAZZCYJQ-UHFFFAOYSA-N
MW409.28 g/mol
LogP2.74
Rot. Bonds7

About benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171889522) has the molecular formula C18H21BrN2O4 and a molecular weight of 409.28 g/mol. Its IUPAC name is benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171889522
Molecular FormulaC18H21BrN2O4
Molecular Weight409.28 g/mol
Exact Mass408.07
IUPAC Namebenzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate
SMILESNc1ccc(Br)cc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H21BrN2O4/c19-13-6-7-15(20)14(10-13)17(23)16(22)8-9-21-18(24)25-11-12-4-2-1-3-5-12/h1-7,10,16-17,22-23H,8-9,11,20H2,(H,21,24)
InChIKeyFVCLSOGAZZCYJQ-UHFFFAOYSA-N
XLogP2.74
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid
CID 171888884
benzyl N-[4-(3-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889475
benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888220
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
benzyl N-[4-(6-amino-4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888074
benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889485
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid
CID 171888707
benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888534
benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888075
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
benzyl N-[3-(2-amino-5-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855626
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid
CID 171889342

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate (CID 171889522) is benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate is Nc1ccc(Br)cc1C(O)C(O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is FVCLSOGAZZCYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4/c19-13-6-7-15(20)14(10-13)17(23)16(22)8-9-21-18(24)25-11-12-4-2-1-3-5-12/h1-7,10,16-17,22-23H,8-9,11,20H2,(H,21,24).
What are the key properties of benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 409.28 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171889522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).