(2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid

C13H24N2O3 — CID 61188548

IUPAC(2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-13(2,3)10(11(16)17)14-12(18)15-8-6-4-5-7-9-15/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)/t10-/m1/s1
InChIKeyJCCLHUOJHLOOEV-SNVBAGLBSA-N
MW256.35 g/mol
LogP2.07
Rot. Bonds2

About (2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid

(2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid (PubChem CID 61188548) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid
PubChem CID61188548
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-13(2,3)10(11(16)17)14-12(18)15-8-6-4-5-7-9-15/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)/t10-/m1/s1
InChIKeyJCCLHUOJHLOOEV-SNVBAGLBSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-2-(piperidine-1-carbonylamino)butanoic acid
CID 61181637
3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid
CID 61187859
3,3-dimethyl-2-(1,4-oxazepane-4-carbonylamino)butanoic acid
CID 62967808
2-(8-azaspiro[4.5]decane-8-carbonylamino)-3,3-dimethylbutanoic acid
CID 63162376
(2S)-2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 62931543
3,3-dimethyl-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]butanoic acid
CID 61440254
(2S)-2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61442803
(2S)-2-[(3-aminopiperidine-1-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 61403898
(2R)-3,3-dimethyl-2-[(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 103928011
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927647
(2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid
CID 79010449
(2S)-2-(piperidine-1-carbonylamino)propanoic acid
CID 945005

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid (CID 61188548) is (2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)N1CCCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid?
The InChIKey is JCCLHUOJHLOOEV-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-13(2,3)10(11(16)17)14-12(18)15-8-6-4-5-7-9-15/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)/t10-/m1/s1.
What are the key properties of (2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid?
(2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid has a molecular weight of 256.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61188548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).