2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]propyl]amino]acetic acid

C15H26N2O7 — CID 89070602

IUPAC2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]propyl]amino]acetic acid
SMILESCCCCCC(=O)N(CC(=O)O)C(C)CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C15H26N2O7/c1-3-4-5-6-12(18)17(10-15(23)24)11(2)7-16(8-13(19)20)9-14(21)22/h11H,3-10H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyLGKOPSOFTLAGOH-UHFFFAOYSA-N
MW346.38 g/mol
LogP0.34
Rot. Bonds13

About 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]propyl]amino]acetic acid

2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]propyl]amino]acetic acid (PubChem CID 89070602) has the molecular formula C15H26N2O7 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]propyl]amino]acetic acid
PubChem CID89070602
Molecular FormulaC15H26N2O7
Molecular Weight346.38 g/mol
Exact Mass346.17
IUPAC Name2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]propyl]amino]acetic acid
SMILESCCCCCC(=O)N(CC(=O)O)C(C)CN(CC(=O)O)CC(=O)O
InChIInChI=1S/C15H26N2O7/c1-3-4-5-6-12(18)17(10-15(23)24)11(2)7-16(8-13(19)20)9-14(21)22/h11H,3-10H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyLGKOPSOFTLAGOH-UHFFFAOYSA-N
XLogP0.34
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methylpropyl(octanoyl)amino]acetic acid
CID 62032998
3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid
CID 82328302
N-(2-bromoethyl)-N-propan-2-ylnonanamide
CID 80665371
2-[carboxymethyl(octadecanoyl)amino]acetic acid
CID 13060866
N-ethyl-N-(1-hydroxyethyl)hexanamide
CID 174417992
azane;2-[carboxymethyl(dodecanoyl)amino]acetic acid
CID 173442043
2-[methyl(nonadecanoyl)amino]acetic acid
CID 13318293
2-[2,2-dihydroxyethyl(2-hydroxytetradecyl)amino]acetic acid
CID 101465100
2-[ethyl(hexadecanoyl)amino]acetic acid
CID 86170642
2-[ethyl(pentadecanoyl)amino]acetic acid
CID 139609701
5-bromo-N-butan-2-yl-N-butylpentanamide
CID 107909392
1-[bis(1-hydroxyethyl)amino]ethanol;2-[methyl(tetradecanoyl)amino]acetic acid
CID 170168150

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]propyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]propyl]amino]acetic acid (CID 89070602) is 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]propyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]propyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]propyl]amino]acetic acid is CCCCCC(=O)N(CC(=O)O)C(C)CN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]propyl]amino]acetic acid?
The InChIKey is LGKOPSOFTLAGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O7/c1-3-4-5-6-12(18)17(10-15(23)24)11(2)7-16(8-13(19)20)9-14(21)22/h11H,3-10H2,1-2H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]propyl]amino]acetic acid?
2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]propyl]amino]acetic acid has a molecular weight of 346.38 g/mol, XLogP of 0.34, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[carboxymethyl(hexanoyl)amino]propyl]amino]acetic acid is sourced from PubChem (CID 89070602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).