(2S)-2-(hept-6-enylamino)-2,3-dimethylbutanoic acid

C13H25NO2 — CID 87386777

IUPAC(2S)-2-(hept-6-enylamino)-2,3-dimethylbutanoic acid
SMILESC=CCCCCCN[C@](C)(C(=O)O)C(C)C
InChIInChI=1S/C13H25NO2/c1-5-6-7-8-9-10-14-13(4,11(2)3)12(15)16/h5,11,14H,1,6-10H2,2-4H3,(H,15,16)/t13-/m0/s1
InChIKeyYASJRVUXZRPOMA-ZDUSSCGKSA-N
MW227.35 g/mol
LogP2.82
Rot. Bonds9

About (2S)-2-(hept-6-enylamino)-2,3-dimethylbutanoic acid

(2S)-2-(hept-6-enylamino)-2,3-dimethylbutanoic acid (PubChem CID 87386777) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (2S)-2-(hept-6-enylamino)-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(hept-6-enylamino)-2,3-dimethylbutanoic acid
PubChem CID87386777
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(2S)-2-(hept-6-enylamino)-2,3-dimethylbutanoic acid
SMILESC=CCCCCCN[C@](C)(C(=O)O)C(C)C
InChIInChI=1S/C13H25NO2/c1-5-6-7-8-9-10-14-13(4,11(2)3)12(15)16/h5,11,14H,1,6-10H2,2-4H3,(H,15,16)/t13-/m0/s1
InChIKeyYASJRVUXZRPOMA-ZDUSSCGKSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hept-6-enylamino)-2,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(hept-6-enylamino)-2,3-dimethylbutanoic acid (CID 87386777) is (2S)-2-(hept-6-enylamino)-2,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(hept-6-enylamino)-2,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(hept-6-enylamino)-2,3-dimethylbutanoic acid is C=CCCCCCN[C@](C)(C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(hept-6-enylamino)-2,3-dimethylbutanoic acid?
The InChIKey is YASJRVUXZRPOMA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-6-7-8-9-10-14-13(4,11(2)3)12(15)16/h5,11,14H,1,6-10H2,2-4H3,(H,15,16)/t13-/m0/s1.
What are the key properties of (2S)-2-(hept-6-enylamino)-2,3-dimethylbutanoic acid?
(2S)-2-(hept-6-enylamino)-2,3-dimethylbutanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hept-6-enylamino)-2,3-dimethylbutanoic acid is sourced from PubChem (CID 87386777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).