(4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid

C19H24N2O8 — CID 44582717

IUPAC(4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid
SMILESCOC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H24N2O8/c1-27-14-7-4-12(10-15(14)28-2)5-8-16(22)21-13(6-9-17(23)24)19(26)20-11-18(25)29-3/h4-5,7-8,10,13H,6,9,11H2,1-3H3,(H,20,26)(H,21,22)(H,23,24)/b8-5+/t13-/m0/s1
InChIKeyLSAVDSMWTYAIPK-LJLILKBBSA-N
MW408.41 g/mol
LogP0.36
Rot. Bonds11

About (4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid

(4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid (PubChem CID 44582717) has the molecular formula C19H24N2O8 and a molecular weight of 408.41 g/mol. Its IUPAC name is (4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid
PubChem CID44582717
Molecular FormulaC19H24N2O8
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name(4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid
SMILESCOC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H24N2O8/c1-27-14-7-4-12(10-15(14)28-2)5-8-16(22)21-13(6-9-17(23)24)19(26)20-11-18(25)29-3/h4-5,7-8,10,13H,6,9,11H2,1-3H3,(H,20,26)(H,21,22)(H,23,24)/b8-5+/t13-/m0/s1
InChIKeyLSAVDSMWTYAIPK-LJLILKBBSA-N
XLogP0.36
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate
CID 5470540
dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate
CID 56925975
3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467
3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 808594
(4R)-5-[(2-methoxy-2-oxoethyl)amino]-5-oxo-4-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 53473177
3-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 3145412
(E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide
CID 57331077
(2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N'-bis(2-fluorophenyl)pentanediamide
CID 44582771
2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid
CID 170359014
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 46819652
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid (CID 44582717) is (4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid is COC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of (4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid?
The InChIKey is LSAVDSMWTYAIPK-LJLILKBBSA-N. The full InChI is InChI=1S/C19H24N2O8/c1-27-14-7-4-12(10-15(14)28-2)5-8-16(22)21-13(6-9-17(23)24)19(26)20-11-18(25)29-3/h4-5,7-8,10,13H,6,9,11H2,1-3H3,(H,20,26)(H,21,22)(H,23,24)/b8-5+/t13-/m0/s1.
What are the key properties of (4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid?
(4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid has a molecular weight of 408.41 g/mol, XLogP of 0.36, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 44582717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).