(2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride

C25H33ClN2O6 — CID 162312300

IUPAC(2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride
SMILESCOc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C25H32N2O6.ClH/c1-14(2)22(26)25(29)27-18-11-16(8-9-19(18)30-4)10-15(3)23(28)17-12-20(31-5)24(33-7)21(13-17)32-6;/h8-14,22H,26H2,1-7H3,(H,27,29);1H/b15-10+;/t22-;/m0./s1
InChIKeyCKJHZTONTNKLES-IEPGWQOQSA-N
MW493.00 g/mol
LogP4.35
Rot. Bonds10

About (2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride

(2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride (PubChem CID 162312300) has the molecular formula C25H33ClN2O6 and a molecular weight of 493.00 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride
PubChem CID162312300
Molecular FormulaC25H33ClN2O6
Molecular Weight493.00 g/mol
Exact Mass492.20
IUPAC Name(2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride
SMILESCOc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)C(C)C.Cl
InChIInChI=1S/C25H32N2O6.ClH/c1-14(2)22(26)25(29)27-18-11-16(8-9-19(18)30-4)10-15(3)23(28)17-12-20(31-5)24(33-7)21(13-17)32-6;/h8-14,22H,26H2,1-7H3,(H,27,29);1H/b15-10+;/t22-;/m0./s1
InChIKeyCKJHZTONTNKLES-IEPGWQOQSA-N
XLogP4.35
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride
CID 86588993
2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide
CID 91024242
(2S)-2-amino-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-methylbutanamide
CID 68521811
tert-butyl N-[(2S)-1-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91228272
2-amino-5-[carbamimidoyl(nitro)amino]-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]pentanamide;hydrochloride
CID 174464882
N-(3-acetamido-4-methoxyphenyl)-2-amino-3-methylbutanamide;hydrochloride
CID 119278957
2-amino-N-[5-[2-cyano-2-(3,4,5-trimethoxyphenyl)ethenyl]-2-methoxyphenyl]-3-hydroxypropanamide
CID 69348706
2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid
CID 174464881
N-(3-acetamido-4-methoxyphenyl)-2-amino-3-methylbutanamide
CID 119278958
2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 175985192
2-amino-N-[5-[3-(7-ethoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide
CID 90712287
[(2S)-3-hydroxy-1-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-oxopropan-2-yl]azanium chloride
CID 135019706

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride (CID 162312300) is (2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride is COc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)C(C)C.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride?
The InChIKey is CKJHZTONTNKLES-IEPGWQOQSA-N. The full InChI is InChI=1S/C25H32N2O6.ClH/c1-14(2)22(26)25(29)27-18-11-16(8-9-19(18)30-4)10-15(3)23(28)17-12-20(31-5)24(33-7)21(13-17)32-6;/h8-14,22H,26H2,1-7H3,(H,27,29);1H/b15-10+;/t22-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride has a molecular weight of 493.00 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-methoxy-5-[(E)-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 162312300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).