4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid

C12H24N2O3 — CID 55142794

IUPAC4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid
SMILESCCCNC(CCN1CCCOCC1)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-2-5-13-11(12(15)16)4-7-14-6-3-9-17-10-8-14/h11,13H,2-10H2,1H3,(H,15,16)
InChIKeyZSASTBLIQKFJAR-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.55
Rot. Bonds7

About 4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid

4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid (PubChem CID 55142794) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid
PubChem CID55142794
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid
SMILESCCCNC(CCN1CCCOCC1)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-2-5-13-11(12(15)16)4-7-14-6-3-9-17-10-8-14/h11,13H,2-10H2,1H3,(H,15,16)
InChIKeyZSASTBLIQKFJAR-UHFFFAOYSA-N
XLogP0.55
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(1,4-oxazepan-4-yl)-2-(propylamino)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

2-(methylamino)-4-morpholin-4-ylbutanoic acid
CID 63029138
4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)butanoic acid
CID 55144124
4-(3-azaspiro[5.5]undecan-3-yl)-2-(propylamino)butanoic acid
CID 63055078
2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
CID 63054187
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propylamino)butanoic acid
CID 66369794
1-(1,4-oxazepan-4-yl)-N-propylpropan-2-amine
CID 62988157
ethyl 2-amino-4-(1,4-oxazepan-4-yl)butanoate
CID 63054023
2-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoic acid
CID 63055582
N-ethyl-4-(1,4-oxazepan-4-yl)butan-2-amine
CID 62987293
methanamine;4-propyl-1,4-oxazepane
CID 169188972
4-methyl-6-morpholin-4-ylhexan-3-one
CID 79416722
1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine
CID 62972105

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid?
The IUPAC name of 4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid (CID 55142794) is 4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid is CCCNC(CCN1CCCOCC1)C(=O)O.
What is the InChIKey of 4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid?
The InChIKey is ZSASTBLIQKFJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-2-5-13-11(12(15)16)4-7-14-6-3-9-17-10-8-14/h11,13H,2-10H2,1H3,(H,15,16).
What are the key properties of 4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid?
4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-oxazepan-4-yl)-2-(propylamino)butanoic acid is sourced from PubChem (CID 55142794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).