3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid

C12H22N2O4 — CID 122009972

IUPAC3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCCC1CCCCO1
InChIInChI=1S/C12H22N2O4/c15-11(16)6-8-14-12(17)13-7-3-5-10-4-1-2-9-18-10/h10H,1-9H2,(H,15,16)(H2,13,14,17)
InChIKeyXIIGYPOOTPOJBD-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.11
Rot. Bonds7

About 3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid

3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid (PubChem CID 122009972) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid
PubChem CID122009972
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCCC1CCCCO1
InChIInChI=1S/C12H22N2O4/c15-11(16)6-8-14-12(17)13-7-3-5-10-4-1-2-9-18-10/h10H,1-9H2,(H,15,16)(H2,13,14,17)
InChIKeyXIIGYPOOTPOJBD-UHFFFAOYSA-N
XLogP1.11
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic 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

6-(oxan-2-ylmethylcarbamoylamino)hexanoic acid
CID 55013881
4-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 63953918
4-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191606
3-[(2R)-oxan-2-yl]propanoic acid;hydrochloride
CID 162327782
2-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]propanoic acid
CID 65158999
5-[(2R)-oxolan-2-yl]pentanoic acid
CID 67391734
7-(oxolan-2-yl)heptanoic acid
CID 174977398
1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[(2S)-oxan-2-yl]propyl]urea
CID 97306655
3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid
CID 65159095
4-(oxan-2-ylmethylamino)butanoic acid
CID 43473562
1-cyclopropyl-3-[2-(oxan-2-yl)ethyl]urea
CID 103975410
N-(3-aminopropyl)-3-(oxan-2-yl)propanamide
CID 63953300

Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid (CID 122009972) is 3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid is O=C(O)CCNC(=O)NCCCC1CCCCO1.
What is the InChIKey of 3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid?
The InChIKey is XIIGYPOOTPOJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c15-11(16)6-8-14-12(17)13-7-3-5-10-4-1-2-9-18-10/h10H,1-9H2,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid?
3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122009972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).