2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid

C18H33NO3 — CID 59782266

IUPAC2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid
SMILESCCCCCC/C=C\CCCC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C18H33NO3/c1-4-6-7-8-9-10-11-12-13-14-16(20)19-17(18(21)22)15(3)5-2/h10-11,15,17H,4-9,12-14H2,1-3H3,(H,19,20)(H,21,22)/b11-10-
InChIKeyNODCDGDUCWXOQS-KHPPLWFESA-N
MW311.47 g/mol
LogP4.30
Rot. Bonds13

About 2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid

2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid (PubChem CID 59782266) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid
PubChem CID59782266
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid
SMILESCCCCCC/C=C\CCCC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C18H33NO3/c1-4-6-7-8-9-10-11-12-13-14-16(20)19-17(18(21)22)15(3)5-2/h10-11,15,17H,4-9,12-14H2,1-3H3,(H,19,20)(H,21,22)/b11-10-
InChIKeyNODCDGDUCWXOQS-KHPPLWFESA-N
XLogP4.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.30
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

3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid
CID 156963047
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid
CID 141489273
(2S)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-methylbutanoic acid
CID 171117103
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid
CID 87871301
2-(4-chlorobutanoylamino)-3-methylpentanoic acid
CID 3503073

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid (CID 59782266) is 2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid is CCCCCC/C=C\CCCC(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid?
The InChIKey is NODCDGDUCWXOQS-KHPPLWFESA-N. The full InChI is InChI=1S/C18H33NO3/c1-4-6-7-8-9-10-11-12-13-14-16(20)19-17(18(21)22)15(3)5-2/h10-11,15,17H,4-9,12-14H2,1-3H3,(H,19,20)(H,21,22)/b11-10-.
What are the key properties of 2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid?
2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid has a molecular weight of 311.47 g/mol, XLogP of 4.30, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 59782266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).