2-[3-aminohexanoyl(3-aminooctanoyl)amino]acetic acid

C16H31N3O4 — CID 87750721

IUPAC2-[3-aminohexanoyl(3-aminooctanoyl)amino]acetic acid
SMILESCCCCCC(N)CC(=O)N(CC(=O)O)C(=O)CC(N)CCC
InChIInChI=1S/C16H31N3O4/c1-3-5-6-8-13(18)10-15(21)19(11-16(22)23)14(20)9-12(17)7-4-2/h12-13H,3-11,17-18H2,1-2H3,(H,22,23)
InChIKeyUYDWYRLEWMZGMC-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.24
Rot. Bonds12

About 2-[3-aminohexanoyl(3-aminooctanoyl)amino]acetic acid

2-[3-aminohexanoyl(3-aminooctanoyl)amino]acetic acid (PubChem CID 87750721) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[3-aminohexanoyl(3-aminooctanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-aminohexanoyl(3-aminooctanoyl)amino]acetic acid
PubChem CID87750721
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Name2-[3-aminohexanoyl(3-aminooctanoyl)amino]acetic acid
SMILESCCCCCC(N)CC(=O)N(CC(=O)O)C(=O)CC(N)CCC
InChIInChI=1S/C16H31N3O4/c1-3-5-6-8-13(18)10-15(21)19(11-16(22)23)14(20)9-12(17)7-4-2/h12-13H,3-11,17-18H2,1-2H3,(H,22,23)
InChIKeyUYDWYRLEWMZGMC-UHFFFAOYSA-N
XLogP1.24
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.24
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

3-aminononanoic acid
CID 2832746
sodium;3-aminohenicosanoic acid;hydride
CID 175144455
2-[di(heptadecan-2-yl)amino]acetic acid
CID 87864248
3-aminoundecanamide
CID 154005326
acetic acid;heptatriacontan-19-amine
CID 173373447
4-aminotridecan-6-one
CID 116607784
(4R)-tridecan-4-amine
CID 150614684
(2R)-2-dodecylbutanedioic acid
CID 98461760
9-aminopentadecanoic acid
CID 87304604
propanoic acid;tetradecan-2-amine
CID 173174901
11-aminotetradecanoic acid
CID 87305919
4-aminoicosanoic acid
CID 57269724

Frequently Asked Questions

What is the IUPAC name of 2-[3-aminohexanoyl(3-aminooctanoyl)amino]acetic acid?
The IUPAC name of 2-[3-aminohexanoyl(3-aminooctanoyl)amino]acetic acid (CID 87750721) is 2-[3-aminohexanoyl(3-aminooctanoyl)amino]acetic acid.
What is the SMILES notation for 2-[3-aminohexanoyl(3-aminooctanoyl)amino]acetic acid?
The canonical SMILES for 2-[3-aminohexanoyl(3-aminooctanoyl)amino]acetic acid is CCCCCC(N)CC(=O)N(CC(=O)O)C(=O)CC(N)CCC.
What is the InChIKey of 2-[3-aminohexanoyl(3-aminooctanoyl)amino]acetic acid?
The InChIKey is UYDWYRLEWMZGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O4/c1-3-5-6-8-13(18)10-15(21)19(11-16(22)23)14(20)9-12(17)7-4-2/h12-13H,3-11,17-18H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-aminohexanoyl(3-aminooctanoyl)amino]acetic acid?
2-[3-aminohexanoyl(3-aminooctanoyl)amino]acetic acid has a molecular weight of 329.44 g/mol, XLogP of 1.24, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-aminohexanoyl(3-aminooctanoyl)amino]acetic acid is sourced from PubChem (CID 87750721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).