2-[carboxymethyl-[3-(2,4,4-trimethylheptanoylamino)propanoyl]amino]acetic acid

C17H30N2O6 — CID 137384322

IUPAC2-[carboxymethyl-[3-(2,4,4-trimethylheptanoylamino)propanoyl]amino]acetic acid
SMILESCCCC(C)(C)CC(C)C(=O)NCCC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C17H30N2O6/c1-5-7-17(3,4)9-12(2)16(25)18-8-6-13(20)19(10-14(21)22)11-15(23)24/h12H,5-11H2,1-4H3,(H,18,25)(H,21,22)(H,23,24)
InChIKeyGLOYDRVOZJVVKW-UHFFFAOYSA-N
MW358.44 g/mol
LogP1.34
Rot. Bonds12

About 2-[carboxymethyl-[3-(2,4,4-trimethylheptanoylamino)propanoyl]amino]acetic acid

2-[carboxymethyl-[3-(2,4,4-trimethylheptanoylamino)propanoyl]amino]acetic acid (PubChem CID 137384322) has the molecular formula C17H30N2O6 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[carboxymethyl-[3-(2,4,4-trimethylheptanoylamino)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[3-(2,4,4-trimethylheptanoylamino)propanoyl]amino]acetic acid
PubChem CID137384322
Molecular FormulaC17H30N2O6
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Name2-[carboxymethyl-[3-(2,4,4-trimethylheptanoylamino)propanoyl]amino]acetic acid
SMILESCCCC(C)(C)CC(C)C(=O)NCCC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C17H30N2O6/c1-5-7-17(3,4)9-12(2)16(25)18-8-6-13(20)19(10-14(21)22)11-15(23)24/h12H,5-11H2,1-4H3,(H,18,25)(H,21,22)(H,23,24)
InChIKeyGLOYDRVOZJVVKW-UHFFFAOYSA-N
XLogP1.34
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[3-(2,4,4-trimethylheptanoylamino)propanoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[3-(2,4,4-trimethylheptanoylamino)propanoyl]amino]acetic acid (CID 137384322) is 2-[carboxymethyl-[3-(2,4,4-trimethylheptanoylamino)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[3-(2,4,4-trimethylheptanoylamino)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[3-(2,4,4-trimethylheptanoylamino)propanoyl]amino]acetic acid is CCCC(C)(C)CC(C)C(=O)NCCC(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[3-(2,4,4-trimethylheptanoylamino)propanoyl]amino]acetic acid?
The InChIKey is GLOYDRVOZJVVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O6/c1-5-7-17(3,4)9-12(2)16(25)18-8-6-13(20)19(10-14(21)22)11-15(23)24/h12H,5-11H2,1-4H3,(H,18,25)(H,21,22)(H,23,24).
What are the key properties of 2-[carboxymethyl-[3-(2,4,4-trimethylheptanoylamino)propanoyl]amino]acetic acid?
2-[carboxymethyl-[3-(2,4,4-trimethylheptanoylamino)propanoyl]amino]acetic acid has a molecular weight of 358.44 g/mol, XLogP of 1.34, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[3-(2,4,4-trimethylheptanoylamino)propanoyl]amino]acetic acid is sourced from PubChem (CID 137384322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).