3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid

C15H27NO3 — CID 114191532

IUPAC3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid
SMILESO=C(O)CCN(CCCCC1CCOCC1)C1CC1
InChIInChI=1S/C15H27NO3/c17-15(18)6-10-16(14-4-5-14)9-2-1-3-13-7-11-19-12-8-13/h13-14H,1-12H2,(H,17,18)
InChIKeyDTNDEDBDMKFZSQ-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.52
Rot. Bonds9

About 3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid

3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid (PubChem CID 114191532) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid
PubChem CID114191532
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid
SMILESO=C(O)CCN(CCCCC1CCOCC1)C1CC1
InChIInChI=1S/C15H27NO3/c17-15(18)6-10-16(14-4-5-14)9-2-1-3-13-7-11-19-12-8-13/h13-14H,1-12H2,(H,17,18)
InChIKeyDTNDEDBDMKFZSQ-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 62065004
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CID 103090410
4-[2-carboxyethyl(cyclohexyl)amino]butanoic acid
CID 82330575
5-(oxolan-3-yl)pentanoic acid
CID 142409072
3-[methyl-[2-(oxan-4-yl)ethyl]amino]-3-oxopropanoic acid
CID 115163624
2-[2-methylpropyl-[4-(oxan-4-yl)butyl]amino]acetic acid
CID 114191542
3-[cyclopropyl-(2-morpholin-4-yl-2-oxoethyl)amino]propanoic acid
CID 60839193
3-[cycloheptyl(3-hydroxypropyl)amino]propanoic acid
CID 82330129
3-[cycloheptyl(heptyl)amino]propanoic acid
CID 82328773
3-[cyclopropyl(3-phenylpropyl)amino]propanoic acid
CID 60838690
3-[cyclopropyl(3-methylbutyl)amino]propanoic acid
CID 60839527
5-[cyclobutyl(2-hydroxyethyl)amino]pentanoic acid
CID 102863962

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid (CID 114191532) is 3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid is O=C(O)CCN(CCCCC1CCOCC1)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid?
The InChIKey is DTNDEDBDMKFZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c17-15(18)6-10-16(14-4-5-14)9-2-1-3-13-7-11-19-12-8-13/h13-14H,1-12H2,(H,17,18).
What are the key properties of 3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid?
3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid has a molecular weight of 269.38 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[4-(oxan-4-yl)butyl]amino]propanoic acid is sourced from PubChem (CID 114191532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).