3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C17H25N3O4 — CID 122075300

IUPAC3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1ccccc1N1CCCCCC1)C(=O)O
InChIInChI=1S/C17H25N3O4/c1-17(24,15(21)22)12-18-16(23)19-13-8-4-5-9-14(13)20-10-6-2-3-7-11-20/h4-5,8-9,24H,2-3,6-7,10-12H2,1H3,(H,21,22)(H2,18,19,23)
InChIKeyBZFVUNVNNURWMM-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.02
Rot. Bonds5

About 3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122075300) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122075300
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1ccccc1N1CCCCCC1)C(=O)O
InChIInChI=1S/C17H25N3O4/c1-17(24,15(21)22)12-18-16(23)19-13-8-4-5-9-14(13)20-10-6-2-3-7-11-20/h4-5,8-9,24H,2-3,6-7,10-12H2,1H3,(H,21,22)(H2,18,19,23)
InChIKeyBZFVUNVNNURWMM-UHFFFAOYSA-N
XLogP2.02
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic 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

1-[2-(azepan-1-yl)phenyl]-3-propylurea
CID 47201899
3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173014
1-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 111473356
1-propyl-3-(2-pyrrolidin-1-ylphenyl)urea
CID 47107994
1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea
CID 52594776
1-(4-hydroxy-2-methylbutan-2-yl)-3-(2-piperidin-1-ylphenyl)urea
CID 111754335
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 111572950
1-(2-methylphenyl)-3-(2-piperidin-1-ylphenyl)urea
CID 2814230
1-(3-hydroxy-4-methylpentyl)-3-(2-pyrrolidin-1-ylphenyl)urea
CID 111473354
3-[(5-chloro-2-morpholin-4-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074139
1-[3-(hydroxymethyl)pentan-3-yl]-3-(2-piperidin-1-ylphenyl)urea
CID 111754331
2-(tert-butylamino)-N-(2-piperidin-1-ylphenyl)acetamide
CID 78987037

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 122075300) is 3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)Nc1ccccc1N1CCCCCC1)C(=O)O.
What is the InChIKey of 3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is BZFVUNVNNURWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(24,15(21)22)12-18-16(23)19-13-8-4-5-9-14(13)20-10-6-2-3-7-11-20/h4-5,8-9,24H,2-3,6-7,10-12H2,1H3,(H,21,22)(H2,18,19,23).
What are the key properties of 3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 335.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(azepan-1-yl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122075300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).