2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid

C24H29N3O7 — CID 174464881

IUPAC2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid
SMILESCOc1ccc(C=C(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1/N=C(/N)CC(N)C(=O)O
InChIInChI=1S/C24H29N3O7/c1-13(22(28)15-10-19(32-3)23(34-5)20(11-15)33-4)8-14-6-7-18(31-2)17(9-14)27-21(26)12-16(25)24(29)30/h6-11,16H,12,25H2,1-5H3,(H2,26,27)(H,29,30)
InChIKeyXAGGCHBOAVHFMZ-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.80
Rot. Bonds11

About 2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid

2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid (PubChem CID 174464881) has the molecular formula C24H29N3O7 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid.

Molecular Properties

Compound Name2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid
PubChem CID174464881
Molecular FormulaC24H29N3O7
Molecular Weight471.51 g/mol
Exact Mass471.20
IUPAC Name2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid
SMILESCOc1ccc(C=C(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1/N=C(/N)CC(N)C(=O)O
InChIInChI=1S/C24H29N3O7/c1-13(22(28)15-10-19(32-3)23(34-5)20(11-15)33-4)8-14-6-7-18(31-2)17(9-14)27-21(26)12-16(25)24(29)30/h6-11,16H,12,25H2,1-5H3,(H2,26,27)(H,29,30)
InChIKeyXAGGCHBOAVHFMZ-UHFFFAOYSA-N
XLogP2.80
TPSA155.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid;hydrochloride
CID 5467055
(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
(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
2-amino-N-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]-3-methylpentanamide
CID 91024242
2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 175985192
2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 11432698
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
(2S)-2-aminobutanediamide;(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 22877846
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
3-[3-(dimethylamino)-4-methoxyphenyl]-2-methyl-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 173208806
3-[(1-amino-2-methoxyethylidene)amino]-4-methoxybenzoic acid
CID 154448738
(E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 87978470

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid?
The IUPAC name of 2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid (CID 174464881) is 2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid.
What is the SMILES notation for 2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid?
The canonical SMILES for 2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid is COc1ccc(C=C(C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1/N=C(/N)CC(N)C(=O)O.
What is the InChIKey of 2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid?
The InChIKey is XAGGCHBOAVHFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O7/c1-13(22(28)15-10-19(32-3)23(34-5)20(11-15)33-4)8-14-6-7-18(31-2)17(9-14)27-21(26)12-16(25)24(29)30/h6-11,16H,12,25H2,1-5H3,(H2,26,27)(H,29,30).
What are the key properties of 2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid?
2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid has a molecular weight of 471.51 g/mol, XLogP of 2.80, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-4-[2-methoxy-5-[2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]iminobutanoic acid is sourced from PubChem (CID 174464881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).