3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid

C21H32N2O6 — CID 176943858

IUPAC3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
SMILESC/C=C(/O)CCN(CC)CCN(CC(=O)O)Cc1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C21H32N2O6/c1-3-18(24)9-10-22(4-2)11-12-23(15-21(28)29)14-17-13-16(5-7-19(17)25)6-8-20(26)27/h3,5,7,13,24-25H,4,6,8-12,14-15H2,1-2H3,(H,26,27)(H,28,29)/b18-3+
InChIKeyKSSZXODWKFERDG-JFQJCAQQSA-N
MW408.50 g/mol
LogP2.47
Rot. Bonds14

About 3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid

3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid (PubChem CID 176943858) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
PubChem CID176943858
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Name3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
SMILESC/C=C(/O)CCN(CC)CCN(CC(=O)O)Cc1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C21H32N2O6/c1-3-18(24)9-10-22(4-2)11-12-23(15-21(28)29)14-17-13-16(5-7-19(17)25)6-8-20(26)27/h3,5,7,13,24-25H,4,6,8-12,14-15H2,1-2H3,(H,26,27)(H,28,29)/b18-3+
InChIKeyKSSZXODWKFERDG-JFQJCAQQSA-N
XLogP2.47
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[3-(methylamino)-3-oxopropyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 129093134
2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid
CID 156747028
3-[3-[[carboxymethyl-[2-[[5-(2-formyloxyethyl)-2-hydroxyphenyl]methyl-(formyloxymethyl)amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 164754092
3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 162704061
2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
CID 70833151
3-[3-[[(2-butoxy-2-oxoethyl)-[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 130195993
2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 19704517
3-[ethyl-[(5-fluoro-2-hydroxyphenyl)methyl]amino]propanoic acid
CID 107701775
2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 72661572
3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid
CID 10799814
2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid
CID 19814547
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid (CID 176943858) is 3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid is C/C=C(/O)CCN(CC)CCN(CC(=O)O)Cc1cc(CCC(=O)O)ccc1O.
What is the InChIKey of 3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid?
The InChIKey is KSSZXODWKFERDG-JFQJCAQQSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-3-18(24)9-10-22(4-2)11-12-23(15-21(28)29)14-17-13-16(5-7-19(17)25)6-8-20(26)27/h3,5,7,13,24-25H,4,6,8-12,14-15H2,1-2H3,(H,26,27)(H,28,29)/b18-3+.
What are the key properties of 3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid?
3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid has a molecular weight of 408.50 g/mol, XLogP of 2.47, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[carboxymethyl-[2-[ethyl-[(E)-3-hydroxypent-3-enyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 176943858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).