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

C21H27N3O4 — CID 158096563

IUPACbenzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate
SMILESCC(NC(=O)[C@H](N)CC[C@H](N)C(=O)OCc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C21H27N3O4/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)/t14?,18-,19+/m1/s1
InChIKeyWZUCHXRQVQLHNQ-BRQZFJGMSA-N
MW385.46 g/mol
LogP1.75
Rot. Bonds9

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

benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate (PubChem CID 158096563) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate
PubChem CID158096563
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namebenzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate
SMILESCC(NC(=O)[C@H](N)CC[C@H](N)C(=O)OCc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C21H27N3O4/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)/t14?,18-,19+/m1/s1
InChIKeyWZUCHXRQVQLHNQ-BRQZFJGMSA-N
XLogP1.75
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Related Compounds

benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate;hydrochloride
CID 158096562
2-amino-3-phenyl-N-(1-phenylethyl)propanamide
CID 24709310
(2S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 81355557
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
(2S,3R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653885
(2S,3S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 175653887
benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55929771
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722023
2-amino-4-methylsulfonyl-N-(1-phenylethyl)butanamide
CID 24699634
benzyl (2S)-2-amino-5-(ethylamino)-5-oxopentanoate
CID 141344098

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate?
The IUPAC name of benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate (CID 158096563) is benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate.
What is the SMILES notation for benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate?
The canonical SMILES for benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate is CC(NC(=O)[C@H](N)CC[C@H](N)C(=O)OCc1ccccc1)c1ccc(O)cc1.
What is the InChIKey of benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate?
The InChIKey is WZUCHXRQVQLHNQ-BRQZFJGMSA-N. The full InChI is InChI=1S/C21H27N3O4/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)/t14?,18-,19+/m1/s1.
What are the key properties of benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate?
benzyl (2S,5R)-2,5-diamino-6-[1-(4-hydroxyphenyl)ethylamino]-6-oxohexanoate has a molecular weight of 385.46 g/mol, XLogP of 1.75, 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 is sourced from PubChem (CID 158096563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).