(2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid

C16H22N2O3 — CID 104983399

IUPAC(2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid
SMILESO=C(N[C@@H](CCc1ccccc1)C(=O)O)C1CCCCN1
InChIInChI=1S/C16H22N2O3/c19-15(13-8-4-5-11-17-13)18-14(16(20)21)10-9-12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11H2,(H,18,19)(H,20,21)/t13?,14-/m0/s1
InChIKeyAIEQRSHLDMYQQA-KZUDCZAMSA-N
MW290.36 g/mol
LogP1.33
Rot. Bonds6

About (2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid

(2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid (PubChem CID 104983399) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid
PubChem CID104983399
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid
SMILESO=C(N[C@@H](CCc1ccccc1)C(=O)O)C1CCCCN1
InChIInChI=1S/C16H22N2O3/c19-15(13-8-4-5-11-17-13)18-14(16(20)21)10-9-12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11H2,(H,18,19)(H,20,21)/t13?,14-/m0/s1
InChIKeyAIEQRSHLDMYQQA-KZUDCZAMSA-N
XLogP1.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-phenylbutan-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119262921
(2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid
CID 10381271
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
(2S)-2-(morpholine-3-carbonylamino)-4-phenylbutanoic acid
CID 104983382
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 175742248
2-[[(2S)-piperidine-2-carbonyl]amino]pentanoic acid
CID 103869509
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825
4-phenyl-2-(piperidine-4-carbonylamino)butanoic acid
CID 114917637
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18223658
3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775
methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974
3-hydroxy-2-[[(2R)-piperidine-2-carbonyl]amino]propanoic acid
CID 104913543

Frequently Asked Questions

What is the IUPAC name of (2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid?
The IUPAC name of (2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid (CID 104983399) is (2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid is O=C(N[C@@H](CCc1ccccc1)C(=O)O)C1CCCCN1.
What is the InChIKey of (2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid?
The InChIKey is AIEQRSHLDMYQQA-KZUDCZAMSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-15(13-8-4-5-11-17-13)18-14(16(20)21)10-9-12-6-2-1-3-7-12/h1-3,6-7,13-14,17H,4-5,8-11H2,(H,18,19)(H,20,21)/t13?,14-/m0/s1.
What are the key properties of (2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid?
(2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid is sourced from PubChem (CID 104983399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).