(3S,5S)-3-(aminomethyl)-5-methylhept-6-enoic acid

C9H17NO2 — CID 57312422

IUPAC(3S,5S)-3-(aminomethyl)-5-methylhept-6-enoic acid
SMILESC=C[C@@H](C)CC(CN)CC(=O)O
InChIInChI=1S/C9H17NO2/c1-3-7(2)4-8(6-10)5-9(11)12/h3,7-8H,1,4-6,10H2,2H3,(H,11,12)/t7-,8?/m1/s1
InChIKeyIDWNAISYDJCEER-GVHYBUMESA-N
MW171.24 g/mol
LogP1.25
Rot. Bonds6

About (3S,5S)-3-(aminomethyl)-5-methylhept-6-enoic acid

(3S,5S)-3-(aminomethyl)-5-methylhept-6-enoic acid (PubChem CID 57312422) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (3S,5S)-3-(aminomethyl)-5-methylhept-6-enoic acid.

Molecular Properties

Compound Name(3S,5S)-3-(aminomethyl)-5-methylhept-6-enoic acid
PubChem CID57312422
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(3S,5S)-3-(aminomethyl)-5-methylhept-6-enoic acid
SMILESC=C[C@@H](C)CC(CN)CC(=O)O
InChIInChI=1S/C9H17NO2/c1-3-7(2)4-8(6-10)5-9(11)12/h3,7-8H,1,4-6,10H2,2H3,(H,11,12)/t7-,8?/m1/s1
InChIKeyIDWNAISYDJCEER-GVHYBUMESA-N
XLogP1.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.25
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,5S)-3-(aminomethyl)-5-methylhept-6-enoic acid?
The IUPAC name of (3S,5S)-3-(aminomethyl)-5-methylhept-6-enoic acid (CID 57312422) is (3S,5S)-3-(aminomethyl)-5-methylhept-6-enoic acid.
What is the SMILES notation for (3S,5S)-3-(aminomethyl)-5-methylhept-6-enoic acid?
The canonical SMILES for (3S,5S)-3-(aminomethyl)-5-methylhept-6-enoic acid is C=C[C@@H](C)CC(CN)CC(=O)O.
What is the InChIKey of (3S,5S)-3-(aminomethyl)-5-methylhept-6-enoic acid?
The InChIKey is IDWNAISYDJCEER-GVHYBUMESA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-7(2)4-8(6-10)5-9(11)12/h3,7-8H,1,4-6,10H2,2H3,(H,11,12)/t7-,8?/m1/s1.
What are the key properties of (3S,5S)-3-(aminomethyl)-5-methylhept-6-enoic acid?
(3S,5S)-3-(aminomethyl)-5-methylhept-6-enoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(aminomethyl)-5-methylhept-6-enoic acid is sourced from PubChem (CID 57312422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).