(2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid

C13H22N2O5 — CID 71574747

IUPAC(2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid
SMILESN[C@@H](CC(CCC(=O)N1CCCCC1)C(=O)O)C(=O)O
InChIInChI=1S/C13H22N2O5/c14-10(13(19)20)8-9(12(17)18)4-5-11(16)15-6-2-1-3-7-15/h9-10H,1-8,14H2,(H,17,18)(H,19,20)/t9?,10-/m0/s1
InChIKeySQAQCKBLWJVQAX-AXDSSHIGSA-N
MW286.33 g/mol
LogP0.28
Rot. Bonds7

About (2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid

(2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid (PubChem CID 71574747) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid.

Molecular Properties

Compound Name(2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid
PubChem CID71574747
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid
SMILESN[C@@H](CC(CCC(=O)N1CCCCC1)C(=O)O)C(=O)O
InChIInChI=1S/C13H22N2O5/c14-10(13(19)20)8-9(12(17)18)4-5-11(16)15-6-2-1-3-7-15/h9-10H,1-8,14H2,(H,17,18)(H,19,20)/t9?,10-/m0/s1
InChIKeySQAQCKBLWJVQAX-AXDSSHIGSA-N
XLogP0.28
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4r)-4-[3-(Methylamino)-3-Oxopropyl]-L-Glutamic Acid
CID 24905647
(4r)-4-{3-[hydroxy(Methyl)amino]-3-Oxopropyl}-L-Glutamic Acid
CID 70789291
(2S,4R)-2-amino-4-(3-(ethylamino)-3-oxopropyl)pentanedioic acid
CID 44568312
(2S,4R)-2-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]pentanedioic acid
CID 71574743
(2S,4R)-2-amino-4-[3-(dimethylamino)-3-oxopropyl]pentanedioic acid
CID 71574745
(2S,4R)-2-amino-4-[3-(diethylamino)-3-oxopropyl]pentanedioic acid
CID 71574746
2-[1-[2-(4-Carbamoylpiperidin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid
CID 2348758
(3R,5S)-3-amino-1-[(2S)-2-amino-4-carboxybutanoyl]-5-(2-boronoethyl)piperidine-3-carboxylic acid
CID 152431098
[(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium
CID 78225677
(2S,4R)-4-(3-Propylamino-3-oxopropyl)glutamic acid
CID 24905648
[(1S,3R)-1,3-dicarboxy-6-(methylamino)-6-oxohexyl]azanium
CID 117072005
2-[(2-Amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopiperidin-3-yl)propanoic acid
CID 175458427

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid?
The IUPAC name of (2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid (CID 71574747) is (2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid.
What is the SMILES notation for (2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid?
The canonical SMILES for (2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid is N[C@@H](CC(CCC(=O)N1CCCCC1)C(=O)O)C(=O)O.
What is the InChIKey of (2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid?
The InChIKey is SQAQCKBLWJVQAX-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H22N2O5/c14-10(13(19)20)8-9(12(17)18)4-5-11(16)15-6-2-1-3-7-15/h9-10H,1-8,14H2,(H,17,18)(H,19,20)/t9?,10-/m0/s1.
What are the key properties of (2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid?
(2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid has a molecular weight of 286.33 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-amino-4-(3-oxo-3-piperidin-1-ylpropyl)pentanedioic acid is sourced from PubChem (CID 71574747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).