(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid

C24H47NO2 — CID 141489273

IUPAC(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C24H47NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24(26)27)22(3)5-2/h12-13,22-23,25H,4-11,14-21H2,1-3H3,(H,26,27)/b13-12-/t22-,23-/m0/s1
InChIKeyGMMFQJYAPNOXBT-HJCBPWMVSA-N
MW381.65 g/mol
LogP7.11
Rot. Bonds20

About (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid (PubChem CID 141489273) has the molecular formula C24H47NO2 and a molecular weight of 381.65 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid
PubChem CID141489273
Molecular FormulaC24H47NO2
Molecular Weight381.65 g/mol
Exact Mass381.36
IUPAC Name(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C24H47NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24(26)27)22(3)5-2/h12-13,22-23,25H,4-11,14-21H2,1-3H3,(H,26,27)/b13-12-/t22-,23-/m0/s1
InChIKeyGMMFQJYAPNOXBT-HJCBPWMVSA-N
XLogP7.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 57.11
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-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid
CID 59782266
3-methyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]pentanoic acid
CID 156963047
(2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid
CID 54270433
3-[[(Z)-octadec-9-enyl]amino]butanoic acid
CID 88624856
2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid
CID 151267787
CID 162321120
CID 162321120
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid (CID 141489273) is (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid is CCCCCCCC/C=C\CCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid?
The InChIKey is GMMFQJYAPNOXBT-HJCBPWMVSA-N. The full InChI is InChI=1S/C24H47NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24(26)27)22(3)5-2/h12-13,22-23,25H,4-11,14-21H2,1-3H3,(H,26,27)/b13-12-/t22-,23-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid has a molecular weight of 381.65 g/mol, XLogP of 7.11, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid is sourced from PubChem (CID 141489273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).