4-oxo-2-[[(3S)-piperidin-3-yl]amino]butanoic acid

C9H16N2O3 — CID 86595942

IUPAC4-oxo-2-[[(3S)-piperidin-3-yl]amino]butanoic acid
SMILESO=CCC(N[C@H]1CCCNC1)C(=O)O
InChIInChI=1S/C9H16N2O3/c12-5-3-8(9(13)14)11-7-2-1-4-10-6-7/h5,7-8,10-11H,1-4,6H2,(H,13,14)/t7-,8?/m0/s1
InChIKeyLYFAYWXUGQKBOO-JAMMHHFISA-N
MW200.24 g/mol
LogP-0.63
Rot. Bonds5

About 4-oxo-2-[[(3S)-piperidin-3-yl]amino]butanoic acid

4-oxo-2-[[(3S)-piperidin-3-yl]amino]butanoic acid (PubChem CID 86595942) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 4-oxo-2-[[(3S)-piperidin-3-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-2-[[(3S)-piperidin-3-yl]amino]butanoic acid
PubChem CID86595942
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name4-oxo-2-[[(3S)-piperidin-3-yl]amino]butanoic acid
SMILESO=CCC(N[C@H]1CCCNC1)C(=O)O
InChIInChI=1S/C9H16N2O3/c12-5-3-8(9(13)14)11-7-2-1-4-10-6-7/h5,7-8,10-11H,1-4,6H2,(H,13,14)/t7-,8?/m0/s1
InChIKeyLYFAYWXUGQKBOO-JAMMHHFISA-N
XLogP-0.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(piperidin-3-ylamino)decanoic acid
CID 160838910
2-(cyclopentylamino)pent-4-enoic acid
CID 82933340
(2S)-2-[(2-piperidin-3-ylacetyl)amino]pentanedioic acid
CID 62676165
(2S)-3-hydroxy-2-[(2-piperidin-3-ylacetyl)amino]propanoic acid
CID 62675980
3-hydroxy-2-[(2-piperidin-3-ylacetyl)amino]propanoic acid
CID 62675458
molecular hydrogen;(3S)-N-propan-2-ylpiperidin-3-amine
CID 164555639
2-(pyrrolidin-3-ylamino)propanoic acid
CID 66810239
2-[[(3S)-piperidin-3-yl]sulfamoyl]propanoic acid
CID 104982569
(2S)-2-(piperidin-3-ylamino)butan-1-ol
CID 104980396
2-(piperidine-3-carbonylamino)butanoic acid
CID 61159662
1-cyclopropyl-3-piperidin-3-ylurea
CID 62699673
2-cyclohexyl-N-[(3S)-piperidin-3-yl]acetamide
CID 92664479

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-[[(3S)-piperidin-3-yl]amino]butanoic acid?
The IUPAC name of 4-oxo-2-[[(3S)-piperidin-3-yl]amino]butanoic acid (CID 86595942) is 4-oxo-2-[[(3S)-piperidin-3-yl]amino]butanoic acid.
What is the SMILES notation for 4-oxo-2-[[(3S)-piperidin-3-yl]amino]butanoic acid?
The canonical SMILES for 4-oxo-2-[[(3S)-piperidin-3-yl]amino]butanoic acid is O=CCC(N[C@H]1CCCNC1)C(=O)O.
What is the InChIKey of 4-oxo-2-[[(3S)-piperidin-3-yl]amino]butanoic acid?
The InChIKey is LYFAYWXUGQKBOO-JAMMHHFISA-N. The full InChI is InChI=1S/C9H16N2O3/c12-5-3-8(9(13)14)11-7-2-1-4-10-6-7/h5,7-8,10-11H,1-4,6H2,(H,13,14)/t7-,8?/m0/s1.
What are the key properties of 4-oxo-2-[[(3S)-piperidin-3-yl]amino]butanoic acid?
4-oxo-2-[[(3S)-piperidin-3-yl]amino]butanoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-[[(3S)-piperidin-3-yl]amino]butanoic acid is sourced from PubChem (CID 86595942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).