(2,6-dimethylphenyl) 2-[[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]amino]acetate

C28H34N2O3 — CID 71777174

IUPAC(2,6-dimethylphenyl) 2-[[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]amino]acetate
SMILESCc1cccc(C)c1OC(=O)CN[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](N)Cc1ccccc1
InChIInChI=1S/C28H34N2O3/c1-20-10-9-11-21(2)28(20)33-27(32)19-30-25(17-23-14-7-4-8-15-23)26(31)18-24(29)16-22-12-5-3-6-13-22/h3-15,24-26,30-31H,16-19,29H2,1-2H3/t24-,25-,26-/m0/s1
InChIKeyJKHIANGKIQUYRJ-GSDHBNRESA-N
MW446.59 g/mol
LogP3.73
Rot. Bonds11

About (2,6-dimethylphenyl) 2-[[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]amino]acetate

(2,6-dimethylphenyl) 2-[[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]amino]acetate (PubChem CID 71777174) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-[[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]amino]acetate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-[[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]amino]acetate
PubChem CID71777174
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name(2,6-dimethylphenyl) 2-[[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]amino]acetate
SMILESCc1cccc(C)c1OC(=O)CN[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](N)Cc1ccccc1
InChIInChI=1S/C28H34N2O3/c1-20-10-9-11-21(2)28(20)33-27(32)19-30-25(17-23-14-7-4-8-15-23)26(31)18-24(29)16-22-12-5-3-6-13-22/h3-15,24-26,30-31H,16-19,29H2,1-2H3/t24-,25-,26-/m0/s1
InChIKeyJKHIANGKIQUYRJ-GSDHBNRESA-N
XLogP3.73
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,6-dimethylphenyl) 2-[[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
N-[(6S)-6-amino-4-hydroxy-2,7-diphenylhept-1-en-3-yl]-2-(2,6-dimethylphenoxy)acetamide
CID 155036707
[(2S,3S,5S)-5-amino-3-hydroxy-6-phenyl-1-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamic acid
CID 68792564
(2S,3S,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973
benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate
CID 86726193
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
CID 86726248
(2-methyl-1,3-thiazol-4-yl)methyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 57071898
(2S)-1-(2,6-dimethylphenoxy)-3-phenylpropan-2-amine
CID 14796882
tert-butyl 2-[(2-amino-3-phenylpropyl)amino]acetate
CID 143401846
2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone
CID 118243405
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate
CID 11605032
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 2-[[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]amino]acetate?
The IUPAC name of (2,6-dimethylphenyl) 2-[[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]amino]acetate (CID 71777174) is (2,6-dimethylphenyl) 2-[[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]amino]acetate.
What is the SMILES notation for (2,6-dimethylphenyl) 2-[[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]amino]acetate?
The canonical SMILES for (2,6-dimethylphenyl) 2-[[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]amino]acetate is Cc1cccc(C)c1OC(=O)CN[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2,6-dimethylphenyl) 2-[[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]amino]acetate?
The InChIKey is JKHIANGKIQUYRJ-GSDHBNRESA-N. The full InChI is InChI=1S/C28H34N2O3/c1-20-10-9-11-21(2)28(20)33-27(32)19-30-25(17-23-14-7-4-8-15-23)26(31)18-24(29)16-22-12-5-3-6-13-22/h3-15,24-26,30-31H,16-19,29H2,1-2H3/t24-,25-,26-/m0/s1.
What are the key properties of (2,6-dimethylphenyl) 2-[[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]amino]acetate?
(2,6-dimethylphenyl) 2-[[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]amino]acetate has a molecular weight of 446.59 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-[[(2S,3S,5S)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]amino]acetate is sourced from PubChem (CID 71777174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).