(2S)-2-(2-oxohexadecanoylamino)propanoic acid

C19H35NO4 — CID 127025412

IUPAC(2S)-2-(2-oxohexadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C19H35NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21)18(22)20-16(2)19(23)24/h16H,3-15H2,1-2H3,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyLOAOKESTGXTVSA-INIZCTEOSA-N
MW341.49 g/mol
LogP4.24
Rot. Bonds16

About (2S)-2-(2-oxohexadecanoylamino)propanoic acid

(2S)-2-(2-oxohexadecanoylamino)propanoic acid (PubChem CID 127025412) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is (2S)-2-(2-oxohexadecanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-oxohexadecanoylamino)propanoic acid
PubChem CID127025412
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Name(2S)-2-(2-oxohexadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C19H35NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21)18(22)20-16(2)19(23)24/h16H,3-15H2,1-2H3,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyLOAOKESTGXTVSA-INIZCTEOSA-N
XLogP4.24
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(heptanoylamino)propanoic acid
CID 59127847
(2S)-4-hydroxy-2-(2-oxododecanoylamino)butanoic acid
CID 87788888
(2R)-4-methyl-2-(2-oxohexadecanoylamino)pentanoic acid
CID 53318776
2-(hexanoylamino)propanoic acid
CID 2828500
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
2-[bis(2-hydroxyethyl)amino]ethanol;(2S)-2-(tetradecanoylamino)propanoic acid
CID 86588604
(2S)-2-(2-oxohexadecanoylamino)-3-phenylpropanoic acid
CID 53322243
2-(2-methylundecanoylamino)propanoic acid
CID 89211024
2-[(4-methyl-2-oxopentanoyl)amino]propanoic acid
CID 85408558
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-oxohexadecanoylamino)propanoic acid?
The IUPAC name of (2S)-2-(2-oxohexadecanoylamino)propanoic acid (CID 127025412) is (2S)-2-(2-oxohexadecanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(2-oxohexadecanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(2-oxohexadecanoylamino)propanoic acid is CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(2-oxohexadecanoylamino)propanoic acid?
The InChIKey is LOAOKESTGXTVSA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H35NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21)18(22)20-16(2)19(23)24/h16H,3-15H2,1-2H3,(H,20,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-(2-oxohexadecanoylamino)propanoic acid?
(2S)-2-(2-oxohexadecanoylamino)propanoic acid has a molecular weight of 341.49 g/mol, XLogP of 4.24, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-oxohexadecanoylamino)propanoic acid is sourced from PubChem (CID 127025412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).