2-(hept-6-enylamino)-3-methylbutanoic acid

C12H23NO2 — CID 74955502

IUPAC2-(hept-6-enylamino)-3-methylbutanoic acid
SMILESC=CCCCCCNC(C(=O)O)C(C)C
InChIInChI=1S/C12H23NO2/c1-4-5-6-7-8-9-13-11(10(2)3)12(14)15/h4,10-11,13H,1,5-9H2,2-3H3,(H,14,15)
InChIKeyXEIANPXYAGUDNK-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.43
Rot. Bonds9

About 2-(hept-6-enylamino)-3-methylbutanoic acid

2-(hept-6-enylamino)-3-methylbutanoic acid (PubChem CID 74955502) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-(hept-6-enylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(hept-6-enylamino)-3-methylbutanoic acid
PubChem CID74955502
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-(hept-6-enylamino)-3-methylbutanoic acid
SMILESC=CCCCCCNC(C(=O)O)C(C)C
InChIInChI=1S/C12H23NO2/c1-4-5-6-7-8-9-13-11(10(2)3)12(14)15/h4,10-11,13H,1,5-9H2,2-3H3,(H,14,15)
InChIKeyXEIANPXYAGUDNK-UHFFFAOYSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.43
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

(2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid
CID 58005101
(2S)-2-(pent-4-enylamino)propanoic acid
CID 83194010
(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid
CID 119359893
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid
CID 15408434
3-methyl-2-(3-oxopropylamino)butanoic acid
CID 59132005
(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enyl]amino]pentanoic acid
CID 141489273
(2R)-2-methylnon-8-enoic acid
CID 129385535
(2S)-2-(2-aminoethylamino)-3-methylbutanoic acid
CID 45082351
2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid
CID 106340207
3-phenyl-2-(undec-10-enylamino)propanoic acid
CID 90830081
non-8-en-2-ylcarbamic acid
CID 175945835
3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
CID 79279619

Frequently Asked Questions

What is the IUPAC name of 2-(hept-6-enylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(hept-6-enylamino)-3-methylbutanoic acid (CID 74955502) is 2-(hept-6-enylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(hept-6-enylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(hept-6-enylamino)-3-methylbutanoic acid is C=CCCCCCNC(C(=O)O)C(C)C.
What is the InChIKey of 2-(hept-6-enylamino)-3-methylbutanoic acid?
The InChIKey is XEIANPXYAGUDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-5-6-7-8-9-13-11(10(2)3)12(14)15/h4,10-11,13H,1,5-9H2,2-3H3,(H,14,15).
What are the key properties of 2-(hept-6-enylamino)-3-methylbutanoic acid?
2-(hept-6-enylamino)-3-methylbutanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hept-6-enylamino)-3-methylbutanoic acid is sourced from PubChem (CID 74955502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).