(2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide

C26H28N2O4 — CID 1019898

IUPAC(2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide
SMILESCc1ccccc1O[C@@H](C)C(=O)Nc1cccc(NC(=O)[C@@H](C)Oc2ccccc2C)c1
InChIInChI=1S/C26H28N2O4/c1-17-10-5-7-14-23(17)31-19(3)25(29)27-21-12-9-13-22(16-21)28-26(30)20(4)32-24-15-8-6-11-18(24)2/h5-16,19-20H,1-4H3,(H,27,29)(H,28,30)/t19-,20+
InChIKeyLHNVROSKACPLPQ-BGYRXZFFSA-N
MW432.52 g/mol
LogP5.12
Rot. Bonds8

About (2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide

(2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide (PubChem CID 1019898) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide
PubChem CID1019898
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide
SMILESCc1ccccc1O[C@@H](C)C(=O)Nc1cccc(NC(=O)[C@@H](C)Oc2ccccc2C)c1
InChIInChI=1S/C26H28N2O4/c1-17-10-5-7-14-23(17)31-19(3)25(29)27-21-12-9-13-22(16-21)28-26(30)20(4)32-24-15-8-6-11-18(24)2/h5-16,19-20H,1-4H3,(H,27,29)(H,28,30)/t19-,20+
InChIKeyLHNVROSKACPLPQ-BGYRXZFFSA-N
XLogP5.12
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1254376
N-(4-bromo-3-methylphenyl)-2-(2-methylphenoxy)propanamide
CID 43876544
N-tert-butyl-3-[2-(2-methylphenoxy)propanoylamino]benzamide
CID 43887288
(2R)-N-(4-hydroxyphenyl)-2-(2-methylphenoxy)propanamide
CID 837411
2-(2,3-dimethylphenoxy)-N-phenylpropanamide
CID 43909351
(2S)-2-(2,3-dimethylphenoxy)-N-(3-propan-2-yloxyphenyl)propanamide
CID 38013113
2-(2-methylphenoxy)-N-pyridin-3-ylpropanamide
CID 2977750
2-(2-methylphenoxy)-N-(4-propan-2-yloxyphenyl)propanamide
CID 17340229
(2S)-2-(2,4-dimethylphenoxy)-N-(3-methylphenyl)propanamide
CID 837580
(2R)-2-(2,4-dimethylphenoxy)-N-(3-methylphenyl)propanamide
CID 837579
2-(2,6-dimethylphenoxy)-N-(3-methoxyphenyl)propanamide
CID 4958482
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide?
The IUPAC name of (2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide (CID 1019898) is (2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide.
What is the SMILES notation for (2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide?
The canonical SMILES for (2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide is Cc1ccccc1O[C@@H](C)C(=O)Nc1cccc(NC(=O)[C@@H](C)Oc2ccccc2C)c1.
What is the InChIKey of (2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide?
The InChIKey is LHNVROSKACPLPQ-BGYRXZFFSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-17-10-5-7-14-23(17)31-19(3)25(29)27-21-12-9-13-22(16-21)28-26(30)20(4)32-24-15-8-6-11-18(24)2/h5-16,19-20H,1-4H3,(H,27,29)(H,28,30)/t19-,20+.
What are the key properties of (2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide?
(2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide has a molecular weight of 432.52 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide is sourced from PubChem (CID 1019898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).