(2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid

C12H23NO2 — CID 58005101

IUPAC(2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid
SMILESC=CCCCCN[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-5-6-7-8-9-13-10(11(14)15)12(2,3)4/h5,10,13H,1,6-9H2,2-4H3,(H,14,15)/t10-/m1/s1
InChIKeyHKLKEXCRUXRTKF-SNVBAGLBSA-N
MW213.32 g/mol
LogP2.43
Rot. Bonds7

About (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid

(2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid (PubChem CID 58005101) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid
PubChem CID58005101
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid
SMILESC=CCCCCN[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-5-6-7-8-9-13-10(11(14)15)12(2,3)4/h5,10,13H,1,6-9H2,2-4H3,(H,14,15)/t10-/m1/s1
InChIKeyHKLKEXCRUXRTKF-SNVBAGLBSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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)-3,3-dimethyl-2-[[2-[methyl(pent-4-enyl)amino]-2-oxoethyl]amino]butanoic acid
CID 149018278
2-(hept-6-enylamino)-3-methylbutanoic acid
CID 74955502
2-(hex-5-enoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 75113125
3,3-dimethyl-2-(propylamino)butanoic acid
CID 61326415
(2S)-2-(pent-4-enylamino)propanoic acid
CID 83194010
(2R)-3,3-dimethyl-2-(pent-4-enoylamino)butanoic acid
CID 103926333
3,3-dimethyl-2-(prop-1-en-2-yloxymethylamino)butanoic acid
CID 89054484
2-hex-5-enyloct-7-enoic acid;2-pent-4-enylhept-6-enoic acid
CID 87921197
methyl 2-(hex-5-enylamino)-2-methylpropanoate
CID 151175914
3-phenyl-2-(undec-10-enylamino)propanoic acid
CID 90830081
(2S)-2-(formyloxymethylamino)-3,3-dimethylbutanoic acid
CID 89349325
2,2-dimethylhept-6-en-3-ylcarbamic acid
CID 175244688

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid (CID 58005101) is (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid is C=CCCCCN[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid?
The InChIKey is HKLKEXCRUXRTKF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-6-7-8-9-13-10(11(14)15)12(2,3)4/h5,10,13H,1,6-9H2,2-4H3,(H,14,15)/t10-/m1/s1.
What are the key properties of (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid?
(2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hex-5-enylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 58005101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).