(3S)-3-(aminomethyl)-3-methylheptanoic acid

C9H19NO2 — CID 102044731

IUPAC(3S)-3-(aminomethyl)-3-methylheptanoic acid
SMILESCCCC[C@](C)(CN)CC(=O)O
InChIInChI=1S/C9H19NO2/c1-3-4-5-9(2,7-10)6-8(11)12/h3-7,10H2,1-2H3,(H,11,12)/t9-/m0/s1
InChIKeyFTKFLGBZTFWTQF-VIFPVBQESA-N
MW173.26 g/mol
LogP1.62
Rot. Bonds6

About (3S)-3-(aminomethyl)-3-methylheptanoic acid

(3S)-3-(aminomethyl)-3-methylheptanoic acid (PubChem CID 102044731) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-3-methylheptanoic acid.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-3-methylheptanoic acid
PubChem CID102044731
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(3S)-3-(aminomethyl)-3-methylheptanoic acid
SMILESCCCC[C@](C)(CN)CC(=O)O
InChIInChI=1S/C9H19NO2/c1-3-4-5-9(2,7-10)6-8(11)12/h3-7,10H2,1-2H3,(H,11,12)/t9-/m0/s1
InChIKeyFTKFLGBZTFWTQF-VIFPVBQESA-N
XLogP1.62
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-methylheptanoic acid
CID 53262232
3-(aminomethyl)-4-hydroxy-3-methylbutanoic acid;hydrochloride
CID 75476847
3-(aminomethyl)-3-methyl-5-phenylpentanoic acid
CID 66097262
3,3-dimethyloctanoic acid
CID 20501381
3,3-bis(sulfanyl)heptanoic acid
CID 175423942
3-(aminomethyl)-3-propylhexanoic acid
CID 66096632
2,2-dibutylbutanedioic acid
CID 22052925
4-butyl-4-methylundecanoic acid
CID 134441249
3,3-dimethylnonanoic acid
CID 5282685
4-amino-3,3-dimethylbutanoic acid
CID 910834
2-methyl-2-propyldodecan-1-amine
CID 55195079
3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid
CID 66097459

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-3-methylheptanoic acid?
The IUPAC name of (3S)-3-(aminomethyl)-3-methylheptanoic acid (CID 102044731) is (3S)-3-(aminomethyl)-3-methylheptanoic acid.
What is the SMILES notation for (3S)-3-(aminomethyl)-3-methylheptanoic acid?
The canonical SMILES for (3S)-3-(aminomethyl)-3-methylheptanoic acid is CCCC[C@](C)(CN)CC(=O)O.
What is the InChIKey of (3S)-3-(aminomethyl)-3-methylheptanoic acid?
The InChIKey is FTKFLGBZTFWTQF-VIFPVBQESA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-4-5-9(2,7-10)6-8(11)12/h3-7,10H2,1-2H3,(H,11,12)/t9-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-3-methylheptanoic acid?
(3S)-3-(aminomethyl)-3-methylheptanoic acid has a molecular weight of 173.26 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-3-methylheptanoic acid is sourced from PubChem (CID 102044731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).