(2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid

C24H42N2O8S — CID 157155584

IUPAC(2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](CCC(=O)CC(CSC[C@H](N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C24H42N2O8S/c1-2-3-4-5-6-7-8-9-10-11-21(28)26-20(24(33)34)13-12-18(27)14-17(22(29)30)15-35-16-19(25)23(31)32/h17,19-20H,2-16,25H2,1H3,(H,26,28)(H,29,30)(H,31,32)(H,33,34)/t17?,19-,20+/m0/s1
InChIKeyALTNUEICSOZATI-ZYJPSCNZSA-N
MW518.67 g/mol
LogP3.06
Rot. Bonds23

About (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid

(2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid (PubChem CID 157155584) has the molecular formula C24H42N2O8S and a molecular weight of 518.67 g/mol. Its IUPAC name is (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid.

Molecular Properties

Compound Name(2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid
PubChem CID157155584
Molecular FormulaC24H42N2O8S
Molecular Weight518.67 g/mol
Exact Mass518.27
IUPAC Name(2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](CCC(=O)CC(CSC[C@H](N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C24H42N2O8S/c1-2-3-4-5-6-7-8-9-10-11-21(28)26-20(24(33)34)13-12-18(27)14-17(22(29)30)15-35-16-19(25)23(31)32/h17,19-20H,2-16,25H2,1H3,(H,26,28)(H,29,30)(H,31,32)(H,33,34)/t17?,19-,20+/m0/s1
InChIKeyALTNUEICSOZATI-ZYJPSCNZSA-N
XLogP3.06
TPSA184.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.67
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid
CID 123526268
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 88845059
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid
CID 21124886
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
CID 23185098
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid?
The IUPAC name of (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid (CID 157155584) is (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid.
What is the SMILES notation for (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid?
The canonical SMILES for (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid is CCCCCCCCCCCC(=O)N[C@H](CCC(=O)CC(CSC[C@H](N)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid?
The InChIKey is ALTNUEICSOZATI-ZYJPSCNZSA-N. The full InChI is InChI=1S/C24H42N2O8S/c1-2-3-4-5-6-7-8-9-10-11-21(28)26-20(24(33)34)13-12-18(27)14-17(22(29)30)15-35-16-19(25)23(31)32/h17,19-20H,2-16,25H2,1H3,(H,26,28)(H,29,30)(H,31,32)(H,33,34)/t17?,19-,20+/m0/s1.
What are the key properties of (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid?
(2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid has a molecular weight of 518.67 g/mol, XLogP of 3.06, 23 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-7-(dodecanoylamino)-4-oxooctanedioic acid is sourced from PubChem (CID 157155584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).