(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid

C22H39NO3 — CID 171117103

IUPAC(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C22H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)23-21(19(2)3)22(25)26/h7-8,10-11,19,21H,4-6,9,12-18H2,1-3H3,(H,23,24)(H,25,26)/b8-7-,11-10-/t21-/m0/s1
InChIKeySNPNAAKQMFZPJC-XBDLETADSA-N
MW365.56 g/mol
LogP5.64
Rot. Bonds16

About (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid (PubChem CID 171117103) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid
PubChem CID171117103
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Name(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C22H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)23-21(19(2)3)22(25)26/h7-8,10-11,19,21H,4-6,9,12-18H2,1-3H3,(H,23,24)(H,25,26)/b8-7-,11-10-/t21-/m0/s1
InChIKeySNPNAAKQMFZPJC-XBDLETADSA-N
XLogP5.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid
CID 122452849
3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid
CID 156963047
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid
CID 59782266
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
(2S)-2-[[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 125183521
5-(ethylamino)-2-(octadeca-9,12-dienoylamino)-5-oxopentanoic acid
CID 154049490
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid (CID 171117103) is (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid is CCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid?
The InChIKey is SNPNAAKQMFZPJC-XBDLETADSA-N. The full InChI is InChI=1S/C22H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)23-21(19(2)3)22(25)26/h7-8,10-11,19,21H,4-6,9,12-18H2,1-3H3,(H,23,24)(H,25,26)/b8-7-,11-10-/t21-/m0/s1.
What are the key properties of (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid has a molecular weight of 365.56 g/mol, XLogP of 5.64, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 171117103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).