(2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide

C21H27N3O3 — CID 72946637

IUPAC(2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide
SMILESN[C@@H](CCCCCC(=O)NOCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H27N3O3/c22-19(21(26)23-18-12-6-2-7-13-18)14-8-3-9-15-20(25)24-27-16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19H,3,8-9,14-16,22H2,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyJRJOZJSLTSODLI-IBGZPJMESA-N
MW369.47 g/mol
LogP3.15
Rot. Bonds11

About (2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide

(2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide (PubChem CID 72946637) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide
PubChem CID72946637
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide
SMILESN[C@@H](CCCCCC(=O)NOCc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H27N3O3/c22-19(21(26)23-18-12-6-2-7-13-18)14-8-3-9-15-20(25)24-27-16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19H,3,8-9,14-16,22H2,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyJRJOZJSLTSODLI-IBGZPJMESA-N
XLogP3.15
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N'-hydroxy-N-phenyloctanediamide
CID 89108892
N-[(2S)-1-anilino-1-oxo-3-phenylpropan-2-yl]-N'-phenylmethoxyoctanediamide
CID 10951210
8-amino-N-phenylmethoxydecanamide;hydrochloride
CID 174601541
7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 57439168
7-amino-N-phenylmethoxyheptanamide
CID 59535540
N-[4-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]phenyl]-N'-phenylmethoxyoctanediamide
CID 16733769
N-(4-formylphenyl)-N'-phenylmethoxyoctanediamide
CID 23900156
[6-oxo-6-(phenylmethoxyamino)hexyl]azanium
CID 59535547
[7-oxo-7-(phenylmethoxyamino)heptyl]azanium
CID 59535539
methyl (2S)-2-amino-8-anilino-8-oxooctanoate
CID 140522096
N-phenylmethoxyhexanamide
CID 60717350
4-amino-N-phenylmethoxypentanamide
CID 64974762

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide?
The IUPAC name of (2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide (CID 72946637) is (2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide.
What is the SMILES notation for (2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide?
The canonical SMILES for (2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide is N[C@@H](CCCCCC(=O)NOCc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide?
The InChIKey is JRJOZJSLTSODLI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O3/c22-19(21(26)23-18-12-6-2-7-13-18)14-8-3-9-15-20(25)24-27-16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19H,3,8-9,14-16,22H2,(H,23,26)(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide?
(2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide has a molecular weight of 369.47 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide is sourced from PubChem (CID 72946637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).