3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid

C14H26N2O3 — CID 65226860

IUPAC3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid
SMILESCC1CCCN(C(=O)NCC(C(=O)O)C(C)C)CC1
InChIInChI=1S/C14H26N2O3/c1-10(2)12(13(17)18)9-15-14(19)16-7-4-5-11(3)6-8-16/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyRGYXXQRLGLTIAK-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.17
Rot. Bonds4

About 3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid

3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid (PubChem CID 65226860) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid
PubChem CID65226860
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid
SMILESCC1CCCN(C(=O)NCC(C(=O)O)C(C)C)CC1
InChIInChI=1S/C14H26N2O3/c1-10(2)12(13(17)18)9-15-14(19)16-7-4-5-11(3)6-8-16/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyRGYXXQRLGLTIAK-UHFFFAOYSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-methyl-2-[[(4-methylazepane-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

(2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid
CID 107839970
3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 81069003
(2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 79009778
2-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65226496
2-[[(3-ethoxypiperidine-1-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65221372
2-[[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]methyl]-3-methylbutanoic acid
CID 65223636
2-[[[4-(2-hydroxyethoxy)piperidine-1-carbonyl]amino]methyl]-3-methylbutanoic acid
CID 82015397
3-methyl-2-[[(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)amino]methyl]butanoic acid
CID 79165647
4-methyl-N-(2-methylbutyl)piperidine-1-carboxamide
CID 116655598
2-[[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 106670775
4-methyl-N-(2-piperidin-1-ylpropyl)piperidine-1-carboxamide
CID 115589370
N-(2-methoxypropyl)-4-methylpiperidine-1-carboxamide
CID 102697405

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid (CID 65226860) is 3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid is CC1CCCN(C(=O)NCC(C(=O)O)C(C)C)CC1.
What is the InChIKey of 3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid?
The InChIKey is RGYXXQRLGLTIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-10(2)12(13(17)18)9-15-14(19)16-7-4-5-11(3)6-8-16/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid?
3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid has a molecular weight of 270.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65226860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).