2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide

C27H30N2O3 — CID 38007685

IUPAC2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C27H30N2O3/c1-5-24(32-25-17-11-12-18(2)19(25)3)27(31)29-23-16-10-9-15-22(23)26(30)28-20(4)21-13-7-6-8-14-21/h6-17,20,24H,5H2,1-4H3,(H,28,30)(H,29,31)/t20-,24+/m1/s1
InChIKeyMJEIMNDSEMRGCV-YKSBVNFPSA-N
MW430.55 g/mol
LogP5.59
Rot. Bonds8

About 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide

2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 38007685) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
PubChem CID38007685
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C27H30N2O3/c1-5-24(32-25-17-11-12-18(2)19(25)3)27(31)29-23-16-10-9-15-22(23)26(30)28-20(4)21-13-7-6-8-14-21/h6-17,20,24H,5H2,1-4H3,(H,28,30)(H,29,31)/t20-,24+/m1/s1
InChIKeyMJEIMNDSEMRGCV-YKSBVNFPSA-N
XLogP5.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-propan-2-ylbenzamide
CID 92674701
2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 38008079
2-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 94012214
2-[2-(2,3-dimethylphenoxy)butanoylamino]benzamide
CID 53284462
2-(2,3-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 46763608
2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92673431
(2S)-2-(2,3-dimethylphenoxy)-N-(2-methylsulfanylphenyl)butanamide
CID 28577689
2-[[(2R)-2-naphthalen-1-yloxybutanoyl]amino]-N-propan-2-ylbenzamide
CID 38005316
(2S)-2-(2,3-dimethylphenoxy)-N-[(R)-(2-methylphenyl)-phenylmethyl]butanamide
CID 93488233
(2R)-2-(2,3-dimethylphenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]butanamide
CID 38004411
(2S)-N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(2,3-dimethylphenoxy)butanamide
CID 93488145
(2S)-2-(2,3-dimethylphenoxy)-N-[(1R)-3-methyl-1-phenylbutyl]butanamide
CID 30383764

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide (CID 38007685) is 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide is CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is MJEIMNDSEMRGCV-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-5-24(32-25-17-11-12-18(2)19(25)3)27(31)29-23-16-10-9-15-22(23)26(30)28-20(4)21-13-7-6-8-14-21/h6-17,20,24H,5H2,1-4H3,(H,28,30)(H,29,31)/t20-,24+/m1/s1.
What are the key properties of 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 430.55 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 38007685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).