(2S)-2-[(2R)-2-(carboxymethyl)nonanoyl]piperazine-1-carboxylic acid

C16H28N2O5 — CID 22874391

IUPAC(2S)-2-[(2R)-2-(carboxymethyl)nonanoyl]piperazine-1-carboxylic acid
SMILESCCCCCCC[C@H](CC(=O)O)C(=O)[C@@H]1CNCCN1C(=O)O
InChIInChI=1S/C16H28N2O5/c1-2-3-4-5-6-7-12(10-14(19)20)15(21)13-11-17-8-9-18(13)16(22)23/h12-13,17H,2-11H2,1H3,(H,19,20)(H,22,23)/t12-,13+/m1/s1
InChIKeyIPAHKQLSBGWDIR-OLZOCXBDSA-N
MW328.41 g/mol
LogP1.96
Rot. Bonds10

About (2S)-2-[(2R)-2-(carboxymethyl)nonanoyl]piperazine-1-carboxylic acid

(2S)-2-[(2R)-2-(carboxymethyl)nonanoyl]piperazine-1-carboxylic acid (PubChem CID 22874391) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-(carboxymethyl)nonanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-(carboxymethyl)nonanoyl]piperazine-1-carboxylic acid
PubChem CID22874391
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name(2S)-2-[(2R)-2-(carboxymethyl)nonanoyl]piperazine-1-carboxylic acid
SMILESCCCCCCC[C@H](CC(=O)O)C(=O)[C@@H]1CNCCN1C(=O)O
InChIInChI=1S/C16H28N2O5/c1-2-3-4-5-6-7-12(10-14(19)20)15(21)13-11-17-8-9-18(13)16(22)23/h12-13,17H,2-11H2,1H3,(H,19,20)(H,22,23)/t12-,13+/m1/s1
InChIKeyIPAHKQLSBGWDIR-OLZOCXBDSA-N
XLogP1.96
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylic acid
CID 22874384
(2S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl]-N-piperazin-1-ylpiperazine-1-carboxamide
CID 54409944
tert-butyl (2S)-2-[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]octanoyl]piperazine-1-carboxylate
CID 56614053
2-ethyl-1-(2-methylpiperazin-1-yl)hexan-1-one
CID 50999951
3-sulfanylcarbonylundecanoic acid
CID 88730935
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
CID 87764035
CID 87764035
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990
4-oxo-3-undecylheptadecanoic acid
CID 54465348
3-pyrrolidin-1-yldecanoic acid
CID 64526772
2-(7-methylpentadecyl)butanedioic acid
CID 141435269

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-(carboxymethyl)nonanoyl]piperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(2R)-2-(carboxymethyl)nonanoyl]piperazine-1-carboxylic acid (CID 22874391) is (2S)-2-[(2R)-2-(carboxymethyl)nonanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(2R)-2-(carboxymethyl)nonanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(2R)-2-(carboxymethyl)nonanoyl]piperazine-1-carboxylic acid is CCCCCCC[C@H](CC(=O)O)C(=O)[C@@H]1CNCCN1C(=O)O.
What is the InChIKey of (2S)-2-[(2R)-2-(carboxymethyl)nonanoyl]piperazine-1-carboxylic acid?
The InChIKey is IPAHKQLSBGWDIR-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-2-3-4-5-6-7-12(10-14(19)20)15(21)13-11-17-8-9-18(13)16(22)23/h12-13,17H,2-11H2,1H3,(H,19,20)(H,22,23)/t12-,13+/m1/s1.
What are the key properties of (2S)-2-[(2R)-2-(carboxymethyl)nonanoyl]piperazine-1-carboxylic acid?
(2S)-2-[(2R)-2-(carboxymethyl)nonanoyl]piperazine-1-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-(carboxymethyl)nonanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 22874391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).