3-(4-methoxycarbonylphenyl)-3-(prop-2-enylamino)-2-[(prop-2-enylamino)methyl]propanoic acid

C18H24N2O4 — CID 3816556

IUPAC3-(4-methoxycarbonylphenyl)-3-(prop-2-enylamino)-2-[(prop-2-enylamino)methyl]propanoic acid
SMILESC=CCNCC(C(=O)O)C(NCC=C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H24N2O4/c1-4-10-19-12-15(17(21)22)16(20-11-5-2)13-6-8-14(9-7-13)18(23)24-3/h4-9,15-16,19-20H,1-2,10-12H2,3H3,(H,21,22)
InChIKeyKYYUBWHAOFPLDZ-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.77
Rot. Bonds11

About 3-(4-methoxycarbonylphenyl)-3-(prop-2-enylamino)-2-[(prop-2-enylamino)methyl]propanoic acid

3-(4-methoxycarbonylphenyl)-3-(prop-2-enylamino)-2-[(prop-2-enylamino)methyl]propanoic acid (PubChem CID 3816556) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-(4-methoxycarbonylphenyl)-3-(prop-2-enylamino)-2-[(prop-2-enylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3-(4-methoxycarbonylphenyl)-3-(prop-2-enylamino)-2-[(prop-2-enylamino)methyl]propanoic acid
PubChem CID3816556
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name3-(4-methoxycarbonylphenyl)-3-(prop-2-enylamino)-2-[(prop-2-enylamino)methyl]propanoic acid
SMILESC=CCNCC(C(=O)O)C(NCC=C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H24N2O4/c1-4-10-19-12-15(17(21)22)16(20-11-5-2)13-6-8-14(9-7-13)18(23)24-3/h4-9,15-16,19-20H,1-2,10-12H2,3H3,(H,21,22)
InChIKeyKYYUBWHAOFPLDZ-UHFFFAOYSA-N
XLogP1.77
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid
CID 4585122
methyl 4-[(3R)-hex-5-en-3-yl]benzoate
CID 129405819
methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate
CID 129383428
methyl 4-[(3S)-pent-1-en-3-yl]benzoate
CID 11344737
3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 70160965
2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid
CID 67204122
methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate
CID 101471221
methyl 4-[(1R)-2,2-difluoro-1-hydroxybut-3-enyl]benzoate
CID 125474515
2-methoxy-2-(4-methoxycarbonylphenyl)acetic acid
CID 21261883
methyl 4-[bis(prop-2-enyl)amino]benzoate
CID 11806509
methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride
CID 171212672
methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate
CID 58407547

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxycarbonylphenyl)-3-(prop-2-enylamino)-2-[(prop-2-enylamino)methyl]propanoic acid?
The IUPAC name of 3-(4-methoxycarbonylphenyl)-3-(prop-2-enylamino)-2-[(prop-2-enylamino)methyl]propanoic acid (CID 3816556) is 3-(4-methoxycarbonylphenyl)-3-(prop-2-enylamino)-2-[(prop-2-enylamino)methyl]propanoic acid.
What is the SMILES notation for 3-(4-methoxycarbonylphenyl)-3-(prop-2-enylamino)-2-[(prop-2-enylamino)methyl]propanoic acid?
The canonical SMILES for 3-(4-methoxycarbonylphenyl)-3-(prop-2-enylamino)-2-[(prop-2-enylamino)methyl]propanoic acid is C=CCNCC(C(=O)O)C(NCC=C)c1ccc(C(=O)OC)cc1.
What is the InChIKey of 3-(4-methoxycarbonylphenyl)-3-(prop-2-enylamino)-2-[(prop-2-enylamino)methyl]propanoic acid?
The InChIKey is KYYUBWHAOFPLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-4-10-19-12-15(17(21)22)16(20-11-5-2)13-6-8-14(9-7-13)18(23)24-3/h4-9,15-16,19-20H,1-2,10-12H2,3H3,(H,21,22).
What are the key properties of 3-(4-methoxycarbonylphenyl)-3-(prop-2-enylamino)-2-[(prop-2-enylamino)methyl]propanoic acid?
3-(4-methoxycarbonylphenyl)-3-(prop-2-enylamino)-2-[(prop-2-enylamino)methyl]propanoic acid has a molecular weight of 332.40 g/mol, XLogP of 1.77, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycarbonylphenyl)-3-(prop-2-enylamino)-2-[(prop-2-enylamino)methyl]propanoic acid is sourced from PubChem (CID 3816556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).