(3S)-3-(formamidomethyl)-5-methylhexanoic acid

C9H17NO3 — CID 65495126

IUPAC(3S)-3-(formamidomethyl)-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC=O)CC(=O)O
InChIInChI=1S/C9H17NO3/c1-7(2)3-8(4-9(12)13)5-10-6-11/h6-8H,3-5H2,1-2H3,(H,10,11)(H,12,13)/t8-/m0/s1
InChIKeyLXIKBPIUPDQDBK-QMMMGPOBSA-N
MW187.24 g/mol
LogP0.87
Rot. Bonds7

About (3S)-3-(formamidomethyl)-5-methylhexanoic acid

(3S)-3-(formamidomethyl)-5-methylhexanoic acid (PubChem CID 65495126) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (3S)-3-(formamidomethyl)-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-(formamidomethyl)-5-methylhexanoic acid
PubChem CID65495126
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(3S)-3-(formamidomethyl)-5-methylhexanoic acid
SMILESCC(C)C[C@H](CNC=O)CC(=O)O
InChIInChI=1S/C9H17NO3/c1-7(2)3-8(4-9(12)13)5-10-6-11/h6-8H,3-5H2,1-2H3,(H,10,11)(H,12,13)/t8-/m0/s1
InChIKeyLXIKBPIUPDQDBK-QMMMGPOBSA-N
XLogP0.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(formamidomethyl)-5-methylhexanoic acid?
The IUPAC name of (3S)-3-(formamidomethyl)-5-methylhexanoic acid (CID 65495126) is (3S)-3-(formamidomethyl)-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-(formamidomethyl)-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-(formamidomethyl)-5-methylhexanoic acid is CC(C)C[C@H](CNC=O)CC(=O)O.
What is the InChIKey of (3S)-3-(formamidomethyl)-5-methylhexanoic acid?
The InChIKey is LXIKBPIUPDQDBK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(2)3-8(4-9(12)13)5-10-6-11/h6-8H,3-5H2,1-2H3,(H,10,11)(H,12,13)/t8-/m0/s1.
What are the key properties of (3S)-3-(formamidomethyl)-5-methylhexanoic acid?
(3S)-3-(formamidomethyl)-5-methylhexanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(formamidomethyl)-5-methylhexanoic acid is sourced from PubChem (CID 65495126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).