(3S,5R)-3-amino-5-methyloctanoic acid

C9H19NO2 — CID 10236037

IUPAC(3S,5R)-3-amino-5-methyloctanoic acid
SMILESCCC[C@@H](C)C[C@H](N)CC(=O)O
InChIInChI=1S/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyJXEHXYFSIOYTAH-SFYZADRCSA-N
MW173.26 g/mol
LogP1.61
Rot. Bonds6

About (3S,5R)-3-amino-5-methyloctanoic acid

(3S,5R)-3-amino-5-methyloctanoic acid (PubChem CID 10236037) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (3S,5R)-3-amino-5-methyloctanoic acid.

Molecular Properties

Compound Name(3S,5R)-3-amino-5-methyloctanoic acid
PubChem CID10236037
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(3S,5R)-3-amino-5-methyloctanoic acid
SMILESCCC[C@@H](C)C[C@H](N)CC(=O)O
InChIInChI=1S/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyJXEHXYFSIOYTAH-SFYZADRCSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-Cyclohexyl-L-alanine
CID 712421
8(S)-Amino-2(R)-methyl-7-oxononanoic acid
CID 177363
(alphaS)-alpha-Aminocyclohexaneacetic acid
CID 736848
(3R,4S)-3-amino-4-methylhexanoic acid
CID 16211048
5-Cyclohexylnorvaline
CID 224404
(2R)-2-amino-3-cyclohexylpropanoic acid
CID 736026
(S)-3-Amino-5-methyl-hexanoic acid
CID 2761525
beta-Aminocyclohexanepropanoic acid
CID 2733681
(3S)-3-[(1S)-1-aminoethyl]-5-methylhexanoic acid
CID 11367270
3-Aminooctanoic acid
CID 295606
(1S,2S)-2-Aminocyclohexanecarboxylic Acid
CID 7128323
Cyclohexylalanine
CID 95475

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-amino-5-methyloctanoic acid?
The IUPAC name of (3S,5R)-3-amino-5-methyloctanoic acid (CID 10236037) is (3S,5R)-3-amino-5-methyloctanoic acid.
What is the SMILES notation for (3S,5R)-3-amino-5-methyloctanoic acid?
The canonical SMILES for (3S,5R)-3-amino-5-methyloctanoic acid is CCC[C@@H](C)C[C@H](N)CC(=O)O.
What is the InChIKey of (3S,5R)-3-amino-5-methyloctanoic acid?
The InChIKey is JXEHXYFSIOYTAH-SFYZADRCSA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1.
What are the key properties of (3S,5R)-3-amino-5-methyloctanoic acid?
(3S,5R)-3-amino-5-methyloctanoic acid has a molecular weight of 173.26 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-amino-5-methyloctanoic acid is sourced from PubChem (CID 10236037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).