(E,2S)-2-amino-6,6-dimethylhept-4-enoic acid

C9H17NO2 — CID 58150151

IUPAC(E,2S)-2-amino-6,6-dimethylhept-4-enoic acid
SMILESCC(C)(C)/C=C/C[C@H](N)C(=O)O
InChIInChI=1S/C9H17NO2/c1-9(2,3)6-4-5-7(10)8(11)12/h4,6-7H,5,10H2,1-3H3,(H,11,12)/b6-4+/t7-/m0/s1
InChIKeyKIXOGAZIHUNXLJ-KNIZRNDPSA-N
MW171.24 g/mol
LogP1.39
Rot. Bonds3

About (E,2S)-2-amino-6,6-dimethylhept-4-enoic acid

(E,2S)-2-amino-6,6-dimethylhept-4-enoic acid (PubChem CID 58150151) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (E,2S)-2-amino-6,6-dimethylhept-4-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-amino-6,6-dimethylhept-4-enoic acid
PubChem CID58150151
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(E,2S)-2-amino-6,6-dimethylhept-4-enoic acid
SMILESCC(C)(C)/C=C/C[C@H](N)C(=O)O
InChIInChI=1S/C9H17NO2/c1-9(2,3)6-4-5-7(10)8(11)12/h4,6-7H,5,10H2,1-3H3,(H,11,12)/b6-4+/t7-/m0/s1
InChIKeyKIXOGAZIHUNXLJ-KNIZRNDPSA-N
XLogP1.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,6-diamino-2-methylhept-3-enedioic acid
CID 22297949
(Z)-2,7-diaminooct-4-enedioic acid
CID 90205978
(Z,2S)-2-aminohex-4-enoic acid
CID 91998876
(Z,2S)-2-amino-5-iodopent-4-enoic acid
CID 92531833
(2S)-2-amino-5-methylsulfonylpent-4-enoic acid
CID 174239098
(Z,3S,8S)-3,8-diaminodec-5-ene-2,9-dione
CID 166997414
2-amino-4,4-dimethylpentanoic acid;chloromethane
CID 175588190
(2S)-2,4-diamino-4-methylpentanoic acid
CID 54315966
(E)-2-amino-5-(diaminomethylideneamino)pent-4-enoic acid
CID 130144807
2-aminopent-4-enoic acid;cyclohexane
CID 174929503
[(3S)-3-amino-3-carboxypropylidene]-methyl-oxidophosphanium
CID 176891524
(2S)-2-[(1S)-1-aminoethyl]pent-4-enoic acid
CID 10866451

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-amino-6,6-dimethylhept-4-enoic acid?
The IUPAC name of (E,2S)-2-amino-6,6-dimethylhept-4-enoic acid (CID 58150151) is (E,2S)-2-amino-6,6-dimethylhept-4-enoic acid.
What is the SMILES notation for (E,2S)-2-amino-6,6-dimethylhept-4-enoic acid?
The canonical SMILES for (E,2S)-2-amino-6,6-dimethylhept-4-enoic acid is CC(C)(C)/C=C/C[C@H](N)C(=O)O.
What is the InChIKey of (E,2S)-2-amino-6,6-dimethylhept-4-enoic acid?
The InChIKey is KIXOGAZIHUNXLJ-KNIZRNDPSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2,3)6-4-5-7(10)8(11)12/h4,6-7H,5,10H2,1-3H3,(H,11,12)/b6-4+/t7-/m0/s1.
What are the key properties of (E,2S)-2-amino-6,6-dimethylhept-4-enoic acid?
(E,2S)-2-amino-6,6-dimethylhept-4-enoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-amino-6,6-dimethylhept-4-enoic acid is sourced from PubChem (CID 58150151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).