(2S)-2-(azepan-1-yl)-3-methylbutanoic acid

C11H21NO2 — CID 42309998

IUPAC(2S)-2-(azepan-1-yl)-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1CCCCCC1
InChIInChI=1S/C11H21NO2/c1-9(2)10(11(13)14)12-7-5-3-4-6-8-12/h9-10H,3-8H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKeyLDURRMCPGLRYLQ-JTQLQIEISA-N
MW199.29 g/mol
LogP1.97
Rot. Bonds3

About (2S)-2-(azepan-1-yl)-3-methylbutanoic acid

(2S)-2-(azepan-1-yl)-3-methylbutanoic acid (PubChem CID 42309998) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (2S)-2-(azepan-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(azepan-1-yl)-3-methylbutanoic acid
PubChem CID42309998
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(2S)-2-(azepan-1-yl)-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1CCCCCC1
InChIInChI=1S/C11H21NO2/c1-9(2)10(11(13)14)12-7-5-3-4-6-8-12/h9-10H,3-8H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKeyLDURRMCPGLRYLQ-JTQLQIEISA-N
XLogP1.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-methyl-2-piperidin-1-ylbutanoic acid
CID 42304661
3-amino-2-piperidin-1-ylbutanoic acid
CID 67056291
3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid
CID 43585421
3-methyl-2-morpholin-4-ylbutanoic acid
CID 43104020
3-methyl-2-pyrrolidin-1-ylpentanoic acid
CID 23008915
methyl 3-methyl-2-pyrrolidin-1-ylbutanoate
CID 43866498
2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid
CID 22683944
(2R)-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]butanoic acid
CID 42309455
2-methyl-3-[methyl-(3-methyl-2-piperidin-1-ylbutanoyl)amino]propanoic acid
CID 122111670
(2R)-3-methyl-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 171599562
2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid
CID 64681029
3-methyl-2-(3-oxo-1,4-diazepan-1-yl)butanoic acid
CID 65366616

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepan-1-yl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(azepan-1-yl)-3-methylbutanoic acid (CID 42309998) is (2S)-2-(azepan-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(azepan-1-yl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(azepan-1-yl)-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N1CCCCCC1.
What is the InChIKey of (2S)-2-(azepan-1-yl)-3-methylbutanoic acid?
The InChIKey is LDURRMCPGLRYLQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H21NO2/c1-9(2)10(11(13)14)12-7-5-3-4-6-8-12/h9-10H,3-8H2,1-2H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-(azepan-1-yl)-3-methylbutanoic acid?
(2S)-2-(azepan-1-yl)-3-methylbutanoic acid has a molecular weight of 199.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepan-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 42309998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).