benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride

C21H28ClN3O4 — CID 158096562

IUPACbenzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride
SMILESCC(NC(=O)[C@H](N)CC[C@H](N)C(=O)OCc1ccccc1)c1ccc(O)cc1.Cl
InChIInChI=1S/C21H27N3O4.ClH/c1-14(16-7-9-17(25)10-8-16)24-20(26)18(22)11-12-19(23)21(27)28-13-15-5-3-2-4-6-15;/h2-10,14,18-19,25H,11-13,22-23H2,1H3,(H,24,26);1H/t14?,18-,19+;/m1./s1
InChIKeyFOSUYPUAJAWUQU-PGCKDILASA-N
MW421.93 g/mol
LogP2.17
Rot. Bonds9

About benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride

benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride (PubChem CID 158096562) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride
PubChem CID158096562
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Namebenzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride
SMILESCC(NC(=O)[C@H](N)CC[C@H](N)C(=O)OCc1ccccc1)c1ccc(O)cc1.Cl
InChIInChI=1S/C21H27N3O4.ClH/c1-14(16-7-9-17(25)10-8-16)24-20(26)18(22)11-12-19(23)21(27)28-13-15-5-3-2-4-6-15;/h2-10,14,18-19,25H,11-13,22-23H2,1H3,(H,24,26);1H/t14?,18-,19+;/m1./s1
InChIKeyFOSUYPUAJAWUQU-PGCKDILASA-N
XLogP2.17
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride?
The IUPAC name of benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride (CID 158096562) is benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride.
What is the SMILES notation for benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride?
The canonical SMILES for benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride is CC(NC(=O)[C@H](N)CC[C@H](N)C(=O)OCc1ccccc1)c1ccc(O)cc1.Cl.
What is the InChIKey of benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride?
The InChIKey is FOSUYPUAJAWUQU-PGCKDILASA-N. The full InChI is InChI=1S/C21H27N3O4.ClH/c1-14(16-7-9-17(25)10-8-16)24-20(26)18(22)11-12-19(23)21(27)28-13-15-5-3-2-4-6-15;/h2-10,14,18-19,25H,11-13,22-23H2,1H3,(H,24,26);1H/t14?,18-,19+;/m1./s1.
What are the key properties of benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride?
benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride has a molecular weight of 421.93 g/mol, XLogP of 2.17, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride is sourced from PubChem (CID 158096562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).