(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide

C24H30N2O5 — CID 10895204

IUPAC(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide
SMILESCOc1ccc(CCNC(=O)[C@@H](NC(=O)C(=O)Cc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C24H30N2O5/c1-16(2)22(26-23(28)19(27)14-17-8-6-5-7-9-17)24(29)25-13-12-18-10-11-20(30-3)21(15-18)31-4/h5-11,15-16,22H,12-14H2,1-4H3,(H,25,29)(H,26,28)/t22-/m0/s1
InChIKeyZFHWAPYTKLRVLU-QFIPXVFZSA-N
MW426.51 g/mol
LogP2.32
Rot. Bonds11

About (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide

(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide (PubChem CID 10895204) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide
PubChem CID10895204
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide
SMILESCOc1ccc(CCNC(=O)[C@@H](NC(=O)C(=O)Cc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C24H30N2O5/c1-16(2)22(26-23(28)19(27)14-17-8-6-5-7-9-17)24(29)25-13-12-18-10-11-20(30-3)21(15-18)31-4/h5-11,15-16,22H,12-14H2,1-4H3,(H,25,29)(H,26,28)/t22-/m0/s1
InChIKeyZFHWAPYTKLRVLU-QFIPXVFZSA-N
XLogP2.32
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 4260266
2-bromo-N-[(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 26007101
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
(2R)-2-[benzyl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 32727323
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42704068
N'-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-propan-2-yloxamide
CID 108503366
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 51143667
2-[acetyl(benzyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 133148863
(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2279420
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-(propan-2-ylsulfinylamino)butanamide
CID 67569262
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 3120473

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide?
The IUPAC name of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide (CID 10895204) is (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide?
The canonical SMILES for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide is COc1ccc(CCNC(=O)[C@@H](NC(=O)C(=O)Cc2ccccc2)C(C)C)cc1OC.
What is the InChIKey of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide?
The InChIKey is ZFHWAPYTKLRVLU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-16(2)22(26-23(28)19(27)14-17-8-6-5-7-9-17)24(29)25-13-12-18-10-11-20(30-3)21(15-18)31-4/h5-11,15-16,22H,12-14H2,1-4H3,(H,25,29)(H,26,28)/t22-/m0/s1.
What are the key properties of (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide?
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide has a molecular weight of 426.51 g/mol, XLogP of 2.32, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide is sourced from PubChem (CID 10895204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).