benzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride

C21H28ClN3O4 — CID 70268668

IUPACbenzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride
SMILESCl.NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NCCc1ccc(O)cc1
InChIInChI=1S/C21H27N3O4.ClH/c22-20(26)19(23-14-12-16-8-10-18(25)11-9-16)7-4-13-24-21(27)28-15-17-5-2-1-3-6-17;/h1-3,5-6,8-11,19,23,25H,4,7,12-15H2,(H2,22,26)(H,24,27);1H/t19-;/m1./s1
InChIKeyPIAZGRYRMVUCLZ-FSRHSHDFSA-N
MW421.93 g/mol
LogP2.51
Rot. Bonds11

About benzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride

benzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride (PubChem CID 70268668) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is benzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride
PubChem CID70268668
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Namebenzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride
SMILESCl.NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NCCc1ccc(O)cc1
InChIInChI=1S/C21H27N3O4.ClH/c22-20(26)19(23-14-12-16-8-10-18(25)11-9-16)7-4-13-24-21(27)28-15-17-5-2-1-3-6-17;/h1-3,5-6,8-11,19,23,25H,4,7,12-15H2,(H2,22,26)(H,24,27);1H/t19-;/m1./s1
InChIKeyPIAZGRYRMVUCLZ-FSRHSHDFSA-N
XLogP2.51
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
(4-phenylphenyl)methyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 162509952
(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 54501952
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
benzyl 5-(phenylmethoxycarbonylamino)-2-(3-phenylpropoxycarbonylamino)pentanoate
CID 6733670
benzyl N-[(5S)-6-amino-5-[[(2S)-2-(chloroamino)-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126712953
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride (CID 70268668) is benzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride is Cl.NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NCCc1ccc(O)cc1.
What is the InChIKey of benzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride?
The InChIKey is PIAZGRYRMVUCLZ-FSRHSHDFSA-N. The full InChI is InChI=1S/C21H27N3O4.ClH/c22-20(26)19(23-14-12-16-8-10-18(25)11-9-16)7-4-13-24-21(27)28-15-17-5-2-1-3-6-17;/h1-3,5-6,8-11,19,23,25H,4,7,12-15H2,(H2,22,26)(H,24,27);1H/t19-;/m1./s1.
What are the key properties of benzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride?
benzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride has a molecular weight of 421.93 g/mol, XLogP of 2.51, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4R)-5-amino-4-[2-(4-hydroxyphenyl)ethylamino]-5-oxopentyl]carbamate;hydrochloride is sourced from PubChem (CID 70268668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).