3-[3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpiperidin-1-yl]propanoic acid

C14H26N2O3S — CID 84755207

IUPAC3-[3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpiperidin-1-yl]propanoic acid
SMILESCC(C)NC(=O)CCSC1CCCN(CCC(=O)O)C1
InChIInChI=1S/C14H26N2O3S/c1-11(2)15-13(17)6-9-20-12-4-3-7-16(10-12)8-5-14(18)19/h11-12H,3-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyJNDIHSUIZTUWOU-UHFFFAOYSA-N
MW302.44 g/mol
LogP1.57
Rot. Bonds8

About 3-[3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpiperidin-1-yl]propanoic acid

3-[3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpiperidin-1-yl]propanoic acid (PubChem CID 84755207) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-[3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpiperidin-1-yl]propanoic acid
PubChem CID84755207
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name3-[3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpiperidin-1-yl]propanoic acid
SMILESCC(C)NC(=O)CCSC1CCCN(CCC(=O)O)C1
InChIInChI=1S/C14H26N2O3S/c1-11(2)15-13(17)6-9-20-12-4-3-7-16(10-12)8-5-14(18)19/h11-12H,3-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyJNDIHSUIZTUWOU-UHFFFAOYSA-N
XLogP1.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-3-methylpiperidin-1-yl]propanoic acid
CID 7258528
3-(3-cyclohexylsulfanylpiperidin-1-yl)propanoic acid
CID 84755210
3-[3-(3-methylpiperidin-1-yl)propanoylamino]butanoic acid
CID 53215755
2-[1-[3-oxo-3-(propan-2-ylamino)propyl]azetidin-3-yl]acetic acid
CID 64616093
3-[1-[3-oxo-3-(propan-2-ylamino)propyl]piperidin-4-yl]propanoic acid
CID 62627528
3-[3-(propanoylamino)piperidin-1-yl]propanoic acid;hydrochloride
CID 71933075
ethyl 1-[3-oxo-3-(propan-2-ylamino)propyl]piperidine-3-carboxylate
CID 60750746
4-methyl-2-[3-(3-methylpiperidin-1-yl)propanoylamino]pentanoic acid
CID 52983770
3-[3-methyl-4-(methylamino)piperidin-1-yl]-N-propan-2-ylpropanamide
CID 114499150
3-(3-ethyl-4-hydroxypiperidin-1-yl)-N-propan-2-ylpropanamide
CID 114511182
3-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propanoic acid
CID 95599765
3-[3-(fluoromethyl)piperidin-1-yl]propanoic acid
CID 121200949

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpiperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpiperidin-1-yl]propanoic acid (CID 84755207) is 3-[3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpiperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpiperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpiperidin-1-yl]propanoic acid is CC(C)NC(=O)CCSC1CCCN(CCC(=O)O)C1.
What is the InChIKey of 3-[3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpiperidin-1-yl]propanoic acid?
The InChIKey is JNDIHSUIZTUWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-11(2)15-13(17)6-9-20-12-4-3-7-16(10-12)8-5-14(18)19/h11-12H,3-10H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-[3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpiperidin-1-yl]propanoic acid?
3-[3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpiperidin-1-yl]propanoic acid has a molecular weight of 302.44 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpiperidin-1-yl]propanoic acid is sourced from PubChem (CID 84755207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).