2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetic acid

C23H42N2O5 — CID 45482335

IUPAC2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C23H42N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19(26)22(29)25-21(18(2)3)23(30)24-17-20(27)28/h18,21H,4-17H2,1-3H3,(H,24,30)(H,25,29)(H,27,28)/t21-/m0/s1
InChIKeyLRXXFKIBONVFCW-NRFANRHFSA-N
MW426.60 g/mol
LogP3.99
Rot. Bonds19

About 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetic acid

2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetic acid (PubChem CID 45482335) has the molecular formula C23H42N2O5 and a molecular weight of 426.60 g/mol. Its IUPAC name is 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetic acid
PubChem CID45482335
Molecular FormulaC23H42N2O5
Molecular Weight426.60 g/mol
Exact Mass426.31
IUPAC Name2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C23H42N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19(26)22(29)25-21(18(2)3)23(30)24-17-20(27)28/h18,21H,4-17H2,1-3H3,(H,24,30)(H,25,29)(H,27,28)/t21-/m0/s1
InChIKeyLRXXFKIBONVFCW-NRFANRHFSA-N
XLogP3.99
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetic acid (CID 45482335) is 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetic acid is CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C.
What is the InChIKey of 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetic acid?
The InChIKey is LRXXFKIBONVFCW-NRFANRHFSA-N. The full InChI is InChI=1S/C23H42N2O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19(26)22(29)25-21(18(2)3)23(30)24-17-20(27)28/h18,21H,4-17H2,1-3H3,(H,24,30)(H,25,29)(H,27,28)/t21-/m0/s1.
What are the key properties of 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetic acid?
2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetic acid has a molecular weight of 426.60 g/mol, XLogP of 3.99, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetic acid is sourced from PubChem (CID 45482335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).