3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid

C16H30N2O3 — CID 64701528

IUPAC3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)N1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30N2O3/c1-15(2,3)12-7-6-9-18(10-8-12)14(21)17-16(4,5)11-13(19)20/h12H,6-11H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyTWXPLXQCCNOPCR-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.10
Rot. Bonds3

About 3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid

3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 64701528) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid
PubChem CID64701528
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)N1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30N2O3/c1-15(2,3)12-7-6-9-18(10-8-12)14(21)17-16(4,5)11-13(19)20/h12H,6-11H2,1-5H3,(H,17,21)(H,19,20)
InChIKeyTWXPLXQCCNOPCR-UHFFFAOYSA-N
XLogP3.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 64700727
3-methyl-3-(pyrrolidine-1-carbonylamino)butanoic acid
CID 64700424
3-methyl-3-(piperidine-1-carbonylamino)butanoic acid
CID 64701995
3-methyl-3-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 64700228
3-[(3-aminopiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 64701839
4-tert-butyl-N-methylazepane-1-carboxamide
CID 115631035
4-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid
CID 81067824
2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226928
3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid
CID 64700072
N-(4-amino-2-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxamide
CID 106096157
N-butyl-4-tert-butylpiperidine-1-carboxamide
CID 113237148
3-amino-1-(4-tert-butylazepan-1-yl)propan-1-one;hydrochloride
CID 119326035

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid (CID 64701528) is 3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)N1CCCC(C(C)(C)C)CC1.
What is the InChIKey of 3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is TWXPLXQCCNOPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-15(2,3)12-7-6-9-18(10-8-12)14(21)17-16(4,5)11-13(19)20/h12H,6-11H2,1-5H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid?
3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 298.43 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64701528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).