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

C16H30N2O3 — CID 81067824

IUPAC4-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)N1CCCC(C(C)(C)C)CC1)CC(=O)O
InChIInChI=1S/C16H30N2O3/c1-12(10-14(19)20)11-17-15(21)18-8-5-6-13(7-9-18)16(2,3)4/h12-13H,5-11H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyMCTXJBSZZAVQCJ-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.95
Rot. Bonds4

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

4-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 81067824) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid
PubChem CID81067824
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name4-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)N1CCCC(C(C)(C)C)CC1)CC(=O)O
InChIInChI=1S/C16H30N2O3/c1-12(10-14(19)20)11-17-15(21)18-8-5-6-13(7-9-18)16(2,3)4/h12-13H,5-11H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyMCTXJBSZZAVQCJ-UHFFFAOYSA-N
XLogP2.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 81069003
5-[(4-tert-butylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 82013484
2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226928
3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid
CID 64701528
4-[(3-carbamoylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 81072984
3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 81066848
4-[(3-aminopyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 81069884
4-tert-butyl-N-methylazepane-1-carboxamide
CID 115631035
4-[[4-(2-hydroxyethoxy)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 82690900
4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 81071213
4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid
CID 82014265
3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226860

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid (CID 81067824) is 4-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid is CC(CNC(=O)N1CCCC(C(C)(C)C)CC1)CC(=O)O.
What is the InChIKey of 4-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is MCTXJBSZZAVQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-12(10-14(19)20)11-17-15(21)18-8-5-6-13(7-9-18)16(2,3)4/h12-13H,5-11H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 4-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid?
4-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 298.43 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81067824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).