(2R)-2-[(2-acetamidoacetyl)amino]pentanedioic acid

C9H14N2O6 — CID 6604718

IUPAC(2R)-2-[(2-acetamidoacetyl)amino]pentanedioic acid
SMILESCC(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H14N2O6/c1-5(12)10-4-7(13)11-6(9(16)17)2-3-8(14)15/h6H,2-4H2,1H3,(H,10,12)(H,11,13)(H,14,15)(H,16,17)/t6-/m1/s1
InChIKeyCQTYJLQESPLSOP-ZCFIWIBFSA-N
MW246.22 g/mol
LogP-1.44
Rot. Bonds7

About (2R)-2-[(2-acetamidoacetyl)amino]pentanedioic acid

(2R)-2-[(2-acetamidoacetyl)amino]pentanedioic acid (PubChem CID 6604718) has the molecular formula C9H14N2O6 and a molecular weight of 246.22 g/mol. Its IUPAC name is (2R)-2-[(2-acetamidoacetyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(2-acetamidoacetyl)amino]pentanedioic acid
PubChem CID6604718
Molecular FormulaC9H14N2O6
Molecular Weight246.22 g/mol
Exact Mass246.09
IUPAC Name(2R)-2-[(2-acetamidoacetyl)amino]pentanedioic acid
SMILESCC(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H14N2O6/c1-5(12)10-4-7(13)11-6(9(16)17)2-3-8(14)15/h6H,2-4H2,1H3,(H,10,12)(H,11,13)(H,14,15)(H,16,17)/t6-/m1/s1
InChIKeyCQTYJLQESPLSOP-ZCFIWIBFSA-N
XLogP-1.44
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-acetamidoacetyl)amino]pentanedioic acid?
The IUPAC name of (2R)-2-[(2-acetamidoacetyl)amino]pentanedioic acid (CID 6604718) is (2R)-2-[(2-acetamidoacetyl)amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[(2-acetamidoacetyl)amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[(2-acetamidoacetyl)amino]pentanedioic acid is CC(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[(2-acetamidoacetyl)amino]pentanedioic acid?
The InChIKey is CQTYJLQESPLSOP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14N2O6/c1-5(12)10-4-7(13)11-6(9(16)17)2-3-8(14)15/h6H,2-4H2,1H3,(H,10,12)(H,11,13)(H,14,15)(H,16,17)/t6-/m1/s1.
What are the key properties of (2R)-2-[(2-acetamidoacetyl)amino]pentanedioic acid?
(2R)-2-[(2-acetamidoacetyl)amino]pentanedioic acid has a molecular weight of 246.22 g/mol, XLogP of -1.44, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-acetamidoacetyl)amino]pentanedioic acid is sourced from PubChem (CID 6604718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).