2-amino-3-[2-[4-(3-aminopropanoyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl]prop-2-enoic acid;dihydrochloride

C24H28Cl2N2O3 — CID 142695824

IUPAC2-amino-3-[2-[4-(3-aminopropanoyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl]prop-2-enoic acid;dihydrochloride
SMILESC=CCc1ccc(C=C(N)C(=O)O)c(-c2ccc(C(=O)CCN)c(CC=C)c2)c1.Cl.Cl
InChIInChI=1S/C24H26N2O3.2ClH/c1-3-5-16-7-8-19(15-22(26)24(28)29)21(13-16)18-9-10-20(23(27)11-12-25)17(14-18)6-4-2;;/h3-4,7-10,13-15H,1-2,5-6,11-12,25-26H2,(H,28,29);2*1H
InChIKeyOUUXTQKSUMFTMJ-UHFFFAOYSA-N
MW463.41 g/mol
LogP4.57
Rot. Bonds10

About 2-amino-3-[2-[4-(3-aminopropanoyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl]prop-2-enoic acid;dihydrochloride

2-amino-3-[2-[4-(3-aminopropanoyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl]prop-2-enoic acid;dihydrochloride (PubChem CID 142695824) has the molecular formula C24H28Cl2N2O3 and a molecular weight of 463.41 g/mol. Its IUPAC name is 2-amino-3-[2-[4-(3-aminopropanoyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl]prop-2-enoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-[2-[4-(3-aminopropanoyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl]prop-2-enoic acid;dihydrochloride
PubChem CID142695824
Molecular FormulaC24H28Cl2N2O3
Molecular Weight463.41 g/mol
Exact Mass462.15
IUPAC Name2-amino-3-[2-[4-(3-aminopropanoyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl]prop-2-enoic acid;dihydrochloride
SMILESC=CCc1ccc(C=C(N)C(=O)O)c(-c2ccc(C(=O)CCN)c(CC=C)c2)c1.Cl.Cl
InChIInChI=1S/C24H26N2O3.2ClH/c1-3-5-16-7-8-19(15-22(26)24(28)29)21(13-16)18-9-10-20(23(27)11-12-25)17(14-18)6-4-2;;/h3-4,7-10,13-15H,1-2,5-6,11-12,25-26H2,(H,28,29);2*1H
InChIKeyOUUXTQKSUMFTMJ-UHFFFAOYSA-N
XLogP4.57
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 87728429
CID 87728429
[2-[4-(2-aminoacetyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl] 2-aminoacetate
CID 69170469
[2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate
CID 45269977
1-(4-hydroxy-2-prop-2-enylphenyl)-3-phenylpropane-1,3-dione
CID 139809678
4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenol
CID 11857938
2-amino-1-(2-prop-2-enylphenyl)ethanone
CID 69248800
4-(2-propan-2-yloxy-5-prop-2-enylphenyl)-2-prop-2-enylphenol
CID 54756875
3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid
CID 67697446
2-(4-hydroxy-3-prop-2-enylphenyl)-6-[2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4-prop-2-enylphenol
CID 73334664
[4-(2-methoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenyl] 4-methylpiperazine-1-carboxylate
CID 178027426
2-[4-amino-3,5-bis(prop-2-enyl)phenyl]-4,6-bis(prop-2-enyl)aniline
CID 174853050
1,2-bis[4-(4-prop-2-enylphenyl)phenyl]ethane-1,2-dione
CID 67848404

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[4-(3-aminopropanoyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl]prop-2-enoic acid;dihydrochloride?
The IUPAC name of 2-amino-3-[2-[4-(3-aminopropanoyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl]prop-2-enoic acid;dihydrochloride (CID 142695824) is 2-amino-3-[2-[4-(3-aminopropanoyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl]prop-2-enoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-3-[2-[4-(3-aminopropanoyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl]prop-2-enoic acid;dihydrochloride?
The canonical SMILES for 2-amino-3-[2-[4-(3-aminopropanoyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl]prop-2-enoic acid;dihydrochloride is C=CCc1ccc(C=C(N)C(=O)O)c(-c2ccc(C(=O)CCN)c(CC=C)c2)c1.Cl.Cl.
What is the InChIKey of 2-amino-3-[2-[4-(3-aminopropanoyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl]prop-2-enoic acid;dihydrochloride?
The InChIKey is OUUXTQKSUMFTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3.2ClH/c1-3-5-16-7-8-19(15-22(26)24(28)29)21(13-16)18-9-10-20(23(27)11-12-25)17(14-18)6-4-2;;/h3-4,7-10,13-15H,1-2,5-6,11-12,25-26H2,(H,28,29);2*1H.
What are the key properties of 2-amino-3-[2-[4-(3-aminopropanoyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl]prop-2-enoic acid;dihydrochloride?
2-amino-3-[2-[4-(3-aminopropanoyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl]prop-2-enoic acid;dihydrochloride has a molecular weight of 463.41 g/mol, XLogP of 4.57, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[4-(3-aminopropanoyl)-3-prop-2-enylphenyl]-4-prop-2-enylphenyl]prop-2-enoic acid;dihydrochloride is sourced from PubChem (CID 142695824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).