(2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide

C22H43N3O3 — CID 87813110

IUPAC(2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide
SMILESCCCCCCCC(=O)N[C@@H](CCCC(N)C(=O)CCCCCCC)C(N)=O
InChIInChI=1S/C22H43N3O3/c1-3-5-7-9-11-16-20(26)18(23)14-13-15-19(22(24)28)25-21(27)17-12-10-8-6-4-2/h18-19H,3-17,23H2,1-2H3,(H2,24,28)(H,25,27)/t18?,19-/m0/s1
InChIKeyAZCIWHCNIMKJAB-GGYWPGCISA-N
MW397.60 g/mol
LogP3.74
Rot. Bonds19

About (2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide

(2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide (PubChem CID 87813110) has the molecular formula C22H43N3O3 and a molecular weight of 397.60 g/mol. Its IUPAC name is (2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide
PubChem CID87813110
Molecular FormulaC22H43N3O3
Molecular Weight397.60 g/mol
Exact Mass397.33
IUPAC Name(2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide
SMILESCCCCCCCC(=O)N[C@@H](CCCC(N)C(=O)CCCCCCC)C(N)=O
InChIInChI=1S/C22H43N3O3/c1-3-5-7-9-11-16-20(26)18(23)14-13-15-19(22(24)28)25-21(27)17-12-10-8-6-4-2/h18-19H,3-17,23H2,1-2H3,(H2,24,28)(H,25,27)/t18?,19-/m0/s1
InChIKeyAZCIWHCNIMKJAB-GGYWPGCISA-N
XLogP3.74
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.60
LogP ≤ 53.74
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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Related Compounds

N-[(2R)-1,4-diamino-1-oxobutan-2-yl]decanamide
CID 142575651
N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]decanamide
CID 73212204
N-[(2S)-5-amino-1-[[(2S)-1,5-diamino-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexadecanamide
CID 73212161
(Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide
CID 139916190
(Z)-2-(octadecanoylamino)docos-13-enamide
CID 175456361
N-[6-amino-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]tetradecanamide
CID 102528049
N-[(2S)-1-amino-1-oxobutan-2-yl]pentanamide
CID 88957287
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
N-[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-6-amino-1-[[8-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 53325952
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572
methyl (2S)-2,6-diamino-7-oxoicosanoate
CID 163979090
(2S)-2-(decanoylamino)butanediamide
CID 54547398

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide?
The IUPAC name of (2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide (CID 87813110) is (2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide.
What is the SMILES notation for (2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide?
The canonical SMILES for (2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide is CCCCCCCC(=O)N[C@@H](CCCC(N)C(=O)CCCCCCC)C(N)=O.
What is the InChIKey of (2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide?
The InChIKey is AZCIWHCNIMKJAB-GGYWPGCISA-N. The full InChI is InChI=1S/C22H43N3O3/c1-3-5-7-9-11-16-20(26)18(23)14-13-15-19(22(24)28)25-21(27)17-12-10-8-6-4-2/h18-19H,3-17,23H2,1-2H3,(H2,24,28)(H,25,27)/t18?,19-/m0/s1.
What are the key properties of (2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide?
(2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide has a molecular weight of 397.60 g/mol, XLogP of 3.74, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(octanoylamino)-7-oxotetradecanamide is sourced from PubChem (CID 87813110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).