(3S)-3-(aminomethyl)-5-methylhex-5-enoic acid

C8H15NO2 — CID 94842460

IUPAC(3S)-3-(aminomethyl)-5-methylhex-5-enoic acid
SMILESC=C(C)C[C@H](CN)CC(=O)O
InChIInChI=1S/C8H15NO2/c1-6(2)3-7(5-9)4-8(10)11/h7H,1,3-5,9H2,2H3,(H,10,11)/t7-/m0/s1
InChIKeyPASWFMDVINTBNV-ZETCQYMHSA-N
MW157.21 g/mol
LogP1.00
Rot. Bonds5

About (3S)-3-(aminomethyl)-5-methylhex-5-enoic acid

(3S)-3-(aminomethyl)-5-methylhex-5-enoic acid (PubChem CID 94842460) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-5-methylhex-5-enoic acid.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-5-methylhex-5-enoic acid
PubChem CID94842460
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name(3S)-3-(aminomethyl)-5-methylhex-5-enoic acid
SMILESC=C(C)C[C@H](CN)CC(=O)O
InChIInChI=1S/C8H15NO2/c1-6(2)3-7(5-9)4-8(10)11/h7H,1,3-5,9H2,2H3,(H,10,11)/t7-/m0/s1
InChIKeyPASWFMDVINTBNV-ZETCQYMHSA-N
XLogP1.00
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-5-methylhex-5-enoic acid?
The IUPAC name of (3S)-3-(aminomethyl)-5-methylhex-5-enoic acid (CID 94842460) is (3S)-3-(aminomethyl)-5-methylhex-5-enoic acid.
What is the SMILES notation for (3S)-3-(aminomethyl)-5-methylhex-5-enoic acid?
The canonical SMILES for (3S)-3-(aminomethyl)-5-methylhex-5-enoic acid is C=C(C)C[C@H](CN)CC(=O)O.
What is the InChIKey of (3S)-3-(aminomethyl)-5-methylhex-5-enoic acid?
The InChIKey is PASWFMDVINTBNV-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO2/c1-6(2)3-7(5-9)4-8(10)11/h7H,1,3-5,9H2,2H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-5-methylhex-5-enoic acid?
(3S)-3-(aminomethyl)-5-methylhex-5-enoic acid has a molecular weight of 157.21 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-5-methylhex-5-enoic acid is sourced from PubChem (CID 94842460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).