2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid

C16H30N2O3 — CID 65226928

IUPAC2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N1CCCC(C(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C16H30N2O3/c1-5-12(14(19)20)11-17-15(21)18-9-6-7-13(8-10-18)16(2,3)4/h12-13H,5-11H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyMYGYYWJASRPDKS-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.95
Rot. Bonds4

About 2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid

2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid (PubChem CID 65226928) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid
PubChem CID65226928
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N1CCCC(C(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C16H30N2O3/c1-5-12(14(19)20)11-17-15(21)18-9-6-7-13(8-10-18)16(2,3)4/h12-13H,5-11H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyMYGYYWJASRPDKS-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

Analyze 2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid
CID 81067824
2-[[(4-cyclopentylpiperazine-1-carbonyl)amino]methyl]butanoic acid
CID 65221564
2-[[(4-methoxycarbonylpiperidine-1-carbonyl)amino]methyl]butanoic acid
CID 65217912
2-[[(3-ethoxypiperidine-1-carbonyl)amino]methyl]butanoic acid
CID 65221277
5-[(4-tert-butylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 82013484
2-[[(3-piperidin-1-ylpyrrolidine-1-carbonyl)amino]methyl]butanoic acid
CID 65226508
4-tert-butyl-N-methylazepane-1-carboxamide
CID 115631035
2-[(azepane-1-carbonylamino)methyl]pentanoic acid
CID 65217882
3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid
CID 64701528
2-[[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]methyl]pentanoic acid
CID 65218752
2-[[(3-aminopiperidine-1-carbonyl)amino]methyl]pentanoic acid
CID 65223287
2-[1-(2,2-difluoroethylcarbamoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197298

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid (CID 65226928) is 2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid is CCC(CNC(=O)N1CCCC(C(C)(C)C)CC1)C(=O)O.
What is the InChIKey of 2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid?
The InChIKey is MYGYYWJASRPDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-5-12(14(19)20)11-17-15(21)18-9-6-7-13(8-10-18)16(2,3)4/h12-13H,5-11H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid?
2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic 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 2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65226928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).