2-[[9-[carboxymethyl(ethyl)amino]-7-ethyl-9-oxononanoyl]amino]acetic acid

C17H30N2O6 — CID 3064644

IUPAC2-[[9-[carboxymethyl(ethyl)amino]-7-ethyl-9-oxononanoyl]amino]acetic acid
SMILESCCC(CCCCCC(=O)NCC(=O)O)CC(=O)N(CC)CC(=O)O
InChIInChI=1S/C17H30N2O6/c1-3-13(10-15(21)19(4-2)12-17(24)25)8-6-5-7-9-14(20)18-11-16(22)23/h13H,3-12H2,1-2H3,(H,18,20)(H,22,23)(H,24,25)
InChIKeySYGHZYCVLDUNMY-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.49
Rot. Bonds14

About 2-[[9-[carboxymethyl(ethyl)amino]-7-ethyl-9-oxononanoyl]amino]acetic acid

2-[[9-[carboxymethyl(ethyl)amino]-7-ethyl-9-oxononanoyl]amino]acetic acid (PubChem CID 3064644) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[[9-[carboxymethyl(ethyl)amino]-7-ethyl-9-oxononanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[9-[carboxymethyl(ethyl)amino]-7-ethyl-9-oxononanoyl]amino]acetic acid
PubChem CID3064644
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Name2-[[9-[carboxymethyl(ethyl)amino]-7-ethyl-9-oxononanoyl]amino]acetic acid
SMILESCCC(CCCCCC(=O)NCC(=O)O)CC(=O)N(CC)CC(=O)O
InChIInChI=1S/C17H30N2O6/c1-3-13(10-15(21)19(4-2)12-17(24)25)8-6-5-7-9-14(20)18-11-16(22)23/h13H,3-12H2,1-2H3,(H,18,20)(H,22,23)(H,24,25)
InChIKeySYGHZYCVLDUNMY-UHFFFAOYSA-N
XLogP1.49
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-[carboxymethyl(ethyl)amino]-7-ethyl-9-oxononanoyl]amino]acetic acid?
The IUPAC name of 2-[[9-[carboxymethyl(ethyl)amino]-7-ethyl-9-oxononanoyl]amino]acetic acid (CID 3064644) is 2-[[9-[carboxymethyl(ethyl)amino]-7-ethyl-9-oxononanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[9-[carboxymethyl(ethyl)amino]-7-ethyl-9-oxononanoyl]amino]acetic acid?
The canonical SMILES for 2-[[9-[carboxymethyl(ethyl)amino]-7-ethyl-9-oxononanoyl]amino]acetic acid is CCC(CCCCCC(=O)NCC(=O)O)CC(=O)N(CC)CC(=O)O.
What is the InChIKey of 2-[[9-[carboxymethyl(ethyl)amino]-7-ethyl-9-oxononanoyl]amino]acetic acid?
The InChIKey is SYGHZYCVLDUNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O6/c1-3-13(10-15(21)19(4-2)12-17(24)25)8-6-5-7-9-14(20)18-11-16(22)23/h13H,3-12H2,1-2H3,(H,18,20)(H,22,23)(H,24,25).
What are the key properties of 2-[[9-[carboxymethyl(ethyl)amino]-7-ethyl-9-oxononanoyl]amino]acetic acid?
2-[[9-[carboxymethyl(ethyl)amino]-7-ethyl-9-oxononanoyl]amino]acetic acid has a molecular weight of 358.44 g/mol, XLogP of 1.49, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[carboxymethyl(ethyl)amino]-7-ethyl-9-oxononanoyl]amino]acetic acid is sourced from PubChem (CID 3064644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).