2-[2-[carboxymethyl-[2-[carboxymethyl-[(5E,7E,9Z)-8-(methylamino)undeca-5,7,9-trien-3-yl]amino]ethyl]amino]ethyl-propylamino]acetic acid

C25H44N4O6 — CID 144527929

IUPAC2-[2-[carboxymethyl-[2-[carboxymethyl-[(5E,7E,9Z)-8-(methylamino)undeca-5,7,9-trien-3-yl]amino]ethyl]amino]ethyl-propylamino]acetic acid
SMILESC/C=C\C(=C/C=C/CC(CC)N(CCN(CCN(CCC)CC(=O)O)CC(=O)O)CC(=O)O)NC
InChIInChI=1S/C25H44N4O6/c1-5-10-21(26-4)11-8-9-12-22(7-3)29(20-25(34)35)17-16-28(19-24(32)33)15-14-27(13-6-2)18-23(30)31/h5,8-11,22,26H,6-7,12-20H2,1-4H3,(H,30,31)(H,32,33)(H,34,35)/b9-8+,10-5-,21-11+
InChIKeyVVJMRJNGTCLPTD-HSTKUHPGSA-N
MW496.65 g/mol
LogP1.96
Rot. Bonds21

About 2-[2-[carboxymethyl-[2-[carboxymethyl-[(5E,7E,9Z)-8-(methylamino)undeca-5,7,9-trien-3-yl]amino]ethyl]amino]ethyl-propylamino]acetic acid

2-[2-[carboxymethyl-[2-[carboxymethyl-[(5E,7E,9Z)-8-(methylamino)undeca-5,7,9-trien-3-yl]amino]ethyl]amino]ethyl-propylamino]acetic acid (PubChem CID 144527929) has the molecular formula C25H44N4O6 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[carboxymethyl-[(5E,7E,9Z)-8-(methylamino)undeca-5,7,9-trien-3-yl]amino]ethyl]amino]ethyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl-[2-[carboxymethyl-[(5E,7E,9Z)-8-(methylamino)undeca-5,7,9-trien-3-yl]amino]ethyl]amino]ethyl-propylamino]acetic acid
PubChem CID144527929
Molecular FormulaC25H44N4O6
Molecular Weight496.65 g/mol
Exact Mass496.33
IUPAC Name2-[2-[carboxymethyl-[2-[carboxymethyl-[(5E,7E,9Z)-8-(methylamino)undeca-5,7,9-trien-3-yl]amino]ethyl]amino]ethyl-propylamino]acetic acid
SMILESC/C=C\C(=C/C=C/CC(CC)N(CCN(CCN(CCC)CC(=O)O)CC(=O)O)CC(=O)O)NC
InChIInChI=1S/C25H44N4O6/c1-5-10-21(26-4)11-8-9-12-22(7-3)29(20-25(34)35)17-16-28(19-24(32)33)15-14-27(13-6-2)18-23(30)31/h5,8-11,22,26H,6-7,12-20H2,1-4H3,(H,30,31)(H,32,33)(H,34,35)/b9-8+,10-5-,21-11+
InChIKeyVVJMRJNGTCLPTD-HSTKUHPGSA-N
XLogP1.96
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dipropylamino)ethyl-propylamino]acetic acid
CID 155392910
2-[heptan-3-yl(propyl)amino]acetic acid
CID 65064698
2-[2-[methyl(2-oxopropyl)amino]ethyl-propylamino]acetic acid
CID 156737158
ethane;2-[ethyl(propyl)amino]acetic acid
CID 143677754
2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
CID 19033802
2-[3-methylbutyl(propyl)amino]acetic acid
CID 61008977
4-[2-(dimethylamino)ethyl-propylamino]but-2-enoic acid
CID 76941099
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;lanthanum(3+)
CID 10230281
2-[propyl(undecyl)amino]acetic acid
CID 146831092
2-[2-[carboxymethyl(propyl)amino]ethylamino]acetic acid
CID 143929196
2-[(2-amino-2-oxoethyl)-[2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]butyl]amino]acetic acid
CID 23422364
2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid
CID 60831010

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[carboxymethyl-[(5E,7E,9Z)-8-(methylamino)undeca-5,7,9-trien-3-yl]amino]ethyl]amino]ethyl-propylamino]acetic acid?
The IUPAC name of 2-[2-[carboxymethyl-[2-[carboxymethyl-[(5E,7E,9Z)-8-(methylamino)undeca-5,7,9-trien-3-yl]amino]ethyl]amino]ethyl-propylamino]acetic acid (CID 144527929) is 2-[2-[carboxymethyl-[2-[carboxymethyl-[(5E,7E,9Z)-8-(methylamino)undeca-5,7,9-trien-3-yl]amino]ethyl]amino]ethyl-propylamino]acetic acid.
What is the SMILES notation for 2-[2-[carboxymethyl-[2-[carboxymethyl-[(5E,7E,9Z)-8-(methylamino)undeca-5,7,9-trien-3-yl]amino]ethyl]amino]ethyl-propylamino]acetic acid?
The canonical SMILES for 2-[2-[carboxymethyl-[2-[carboxymethyl-[(5E,7E,9Z)-8-(methylamino)undeca-5,7,9-trien-3-yl]amino]ethyl]amino]ethyl-propylamino]acetic acid is C/C=C\C(=C/C=C/CC(CC)N(CCN(CCN(CCC)CC(=O)O)CC(=O)O)CC(=O)O)NC.
What is the InChIKey of 2-[2-[carboxymethyl-[2-[carboxymethyl-[(5E,7E,9Z)-8-(methylamino)undeca-5,7,9-trien-3-yl]amino]ethyl]amino]ethyl-propylamino]acetic acid?
The InChIKey is VVJMRJNGTCLPTD-HSTKUHPGSA-N. The full InChI is InChI=1S/C25H44N4O6/c1-5-10-21(26-4)11-8-9-12-22(7-3)29(20-25(34)35)17-16-28(19-24(32)33)15-14-27(13-6-2)18-23(30)31/h5,8-11,22,26H,6-7,12-20H2,1-4H3,(H,30,31)(H,32,33)(H,34,35)/b9-8+,10-5-,21-11+.
What are the key properties of 2-[2-[carboxymethyl-[2-[carboxymethyl-[(5E,7E,9Z)-8-(methylamino)undeca-5,7,9-trien-3-yl]amino]ethyl]amino]ethyl-propylamino]acetic acid?
2-[2-[carboxymethyl-[2-[carboxymethyl-[(5E,7E,9Z)-8-(methylamino)undeca-5,7,9-trien-3-yl]amino]ethyl]amino]ethyl-propylamino]acetic acid has a molecular weight of 496.65 g/mol, XLogP of 1.96, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl-[2-[carboxymethyl-[(5E,7E,9Z)-8-(methylamino)undeca-5,7,9-trien-3-yl]amino]ethyl]amino]ethyl-propylamino]acetic acid is sourced from PubChem (CID 144527929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).