(2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid

C19H37NO3 — CID 58657978

IUPAC(2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid
SMILESCCCCCCCCNC(=O)C(CC)CC(CC(C)C)C(=O)O
InChIInChI=1S/C19H37NO3/c1-5-7-8-9-10-11-12-20-18(21)16(6-2)14-17(19(22)23)13-15(3)4/h15-17H,5-14H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyOWFKQEJTYQZWAP-UHFFFAOYSA-N
MW327.51 g/mol
LogP4.63
Rot. Bonds14

About (2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid

(2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid (PubChem CID 58657978) has the molecular formula C19H37NO3 and a molecular weight of 327.51 g/mol. Its IUPAC name is (2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid
PubChem CID58657978
Molecular FormulaC19H37NO3
Molecular Weight327.51 g/mol
Exact Mass327.28
IUPAC Name(2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid
SMILESCCCCCCCCNC(=O)C(CC)CC(CC(C)C)C(=O)O
InChIInChI=1S/C19H37NO3/c1-5-7-8-9-10-11-12-20-18(21)16(6-2)14-17(19(22)23)13-15(3)4/h15-17H,5-14H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyOWFKQEJTYQZWAP-UHFFFAOYSA-N
XLogP4.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide
CID 158633377
2-ethyl-N-undecylpentanamide
CID 160695439
2-ethyl-N-pentylhexanamide
CID 5123867
N-octadecyl-2-octylicosanamide
CID 154636535
2-ethyl-18-(octadecanoylamino)octadecanoic acid
CID 87557567
(2S)-2-(docosylamino)-4-methylpentanoic acid
CID 102091088
azane;N'-decyl-2-ethyl-4-methylpentanediamide;methane
CID 160939123
(2S)-2-amino-4-methylpentanoic acid;N'-hexyloxamide
CID 118123662
alumane;4-methyl-2-(2-methylpropyl)pentanoic acid
CID 173457515
(2R,3R)-N,N'-dihexyl-2,3-dihydroxybutanediamide
CID 11392932
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
2-ethylhexanoic acid;hexadecane
CID 174408772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid?
The IUPAC name of (2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid (CID 58657978) is (2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid.
What is the SMILES notation for (2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid?
The canonical SMILES for (2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid is CCCCCCCCNC(=O)C(CC)CC(CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid?
The InChIKey is OWFKQEJTYQZWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO3/c1-5-7-8-9-10-11-12-20-18(21)16(6-2)14-17(19(22)23)13-15(3)4/h15-17H,5-14H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of (2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid?
(2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid has a molecular weight of 327.51 g/mol, XLogP of 4.63, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid is sourced from PubChem (CID 58657978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).