(2S)-2-(2-methylheptanoylamino)pentanedioic acid

C13H23NO5 — CID 90258188

IUPAC(2S)-2-(2-methylheptanoylamino)pentanedioic acid
SMILESCCCCCC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H23NO5/c1-3-4-5-6-9(2)12(17)14-10(13(18)19)7-8-11(15)16/h9-10H,3-8H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t9?,10-/m0/s1
InChIKeyBOCSDZIJHPBTSP-AXDSSHIGSA-N
MW273.33 g/mol
LogP1.64
Rot. Bonds10

About (2S)-2-(2-methylheptanoylamino)pentanedioic acid

(2S)-2-(2-methylheptanoylamino)pentanedioic acid (PubChem CID 90258188) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is (2S)-2-(2-methylheptanoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylheptanoylamino)pentanedioic acid
PubChem CID90258188
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name(2S)-2-(2-methylheptanoylamino)pentanedioic acid
SMILESCCCCCC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H23NO5/c1-3-4-5-6-9(2)12(17)14-10(13(18)19)7-8-11(15)16/h9-10H,3-8H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t9?,10-/m0/s1
InChIKeyBOCSDZIJHPBTSP-AXDSSHIGSA-N
XLogP1.64
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
5-amino-2-(2-methyldodecanoylamino)-5-oxopentanoic acid
CID 90241102
(2S)-2-(2-decyltetracosanoylamino)pentanedioic acid
CID 54766515
6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid
CID 118032738
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
2-[[(2S)-2-aminohexanoyl]amino]pentanedioic acid
CID 107144810
(2S)-2-(3-methyldodecanoylamino)pentanedioic acid
CID 90258202
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
2-(2-methylundecanoylamino)propanoic acid
CID 89211024

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylheptanoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(2-methylheptanoylamino)pentanedioic acid (CID 90258188) is (2S)-2-(2-methylheptanoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(2-methylheptanoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(2-methylheptanoylamino)pentanedioic acid is CCCCCC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(2-methylheptanoylamino)pentanedioic acid?
The InChIKey is BOCSDZIJHPBTSP-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H23NO5/c1-3-4-5-6-9(2)12(17)14-10(13(18)19)7-8-11(15)16/h9-10H,3-8H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-(2-methylheptanoylamino)pentanedioic acid?
(2S)-2-(2-methylheptanoylamino)pentanedioic acid has a molecular weight of 273.33 g/mol, XLogP of 1.64, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylheptanoylamino)pentanedioic acid is sourced from PubChem (CID 90258188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).