(2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;piperidine-1-carboxamide

C15H23N3O6 — CID 18609847

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;piperidine-1-carboxamide
SMILESNC(=O)N1CCCCC1.N[C@H](C(=O)O)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO5.C6H12N2O/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4;7-6(9)8-4-2-1-3-5-8/h1-3,7-8,11-13H,10H2,(H,14,15);1-5H2,(H2,7,9)/t7-,8?;/m0./s1
InChIKeyTXINXBPYCUAUPM-JPPWUZRISA-N
MW341.36 g/mol
LogP0.09
Rot. Bonds3

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;piperidine-1-carboxamide

(2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;piperidine-1-carboxamide (PubChem CID 18609847) has the molecular formula C15H23N3O6 and a molecular weight of 341.36 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;piperidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;piperidine-1-carboxamide
PubChem CID18609847
Molecular FormulaC15H23N3O6
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;piperidine-1-carboxamide
SMILESNC(=O)N1CCCCC1.N[C@H](C(=O)O)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO5.C6H12N2O/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4;7-6(9)8-4-2-1-3-5-8/h1-3,7-8,11-13H,10H2,(H,14,15);1-5H2,(H2,7,9)/t7-,8?;/m0./s1
InChIKeyTXINXBPYCUAUPM-JPPWUZRISA-N
XLogP0.09
TPSA170.34 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.36
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride
CID 173371497
methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351176
2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxy-N,N-dimethylpropanamide
CID 76683329
(2S)-2-amino-2-(3,4-dihydroxyphenyl)acetic acid
CID 5310986
2-amino-3-hydroxy-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 23572000
(2R,3S)-2-amino-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoic acid
CID 92975262
(2S,3R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
CID 86582933
(2R,3S)-2-amino-3-(4-chlorophenyl)-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one
CID 24759914
(2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
CID 61148033
2-amino-3-hydroxy-3-phenylpropanoic acid
CID 66621998
3-(3,4-dihydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxypropanoic acid
CID 13454083
3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid
CID 14070860

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;piperidine-1-carboxamide?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;piperidine-1-carboxamide (CID 18609847) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;piperidine-1-carboxamide.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;piperidine-1-carboxamide?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;piperidine-1-carboxamide is NC(=O)N1CCCCC1.N[C@H](C(=O)O)C(O)c1ccc(O)c(O)c1.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;piperidine-1-carboxamide?
The InChIKey is TXINXBPYCUAUPM-JPPWUZRISA-N. The full InChI is InChI=1S/C9H11NO5.C6H12N2O/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4;7-6(9)8-4-2-1-3-5-8/h1-3,7-8,11-13H,10H2,(H,14,15);1-5H2,(H2,7,9)/t7-,8?;/m0./s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;piperidine-1-carboxamide?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;piperidine-1-carboxamide has a molecular weight of 341.36 g/mol, XLogP of 0.09, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;piperidine-1-carboxamide is sourced from PubChem (CID 18609847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).