(2R)-2-acetamidobutanedioic acid

C6H9NO5 — CID 774916

IUPAC(2R)-2-acetamidobutanedioic acid
SMILESCC(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m1/s1
InChIKeyOTCCIMWXFLJLIA-SCSAIBSYSA-N
MW175.14 g/mol
LogP-0.95
Rot. Bonds4

About (2R)-2-acetamidobutanedioic acid

(2R)-2-acetamidobutanedioic acid (PubChem CID 774916) has the molecular formula C6H9NO5 and a molecular weight of 175.14 g/mol. Its IUPAC name is (2R)-2-acetamidobutanedioic acid.

Molecular Properties

Compound Name(2R)-2-acetamidobutanedioic acid
PubChem CID774916
Molecular FormulaC6H9NO5
Molecular Weight175.14 g/mol
Exact Mass175.05
IUPAC Name(2R)-2-acetamidobutanedioic acid
SMILESCC(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m1/s1
InChIKeyOTCCIMWXFLJLIA-SCSAIBSYSA-N
XLogP-0.95
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamidobutanedioic acid?
The IUPAC name of (2R)-2-acetamidobutanedioic acid (CID 774916) is (2R)-2-acetamidobutanedioic acid.
What is the SMILES notation for (2R)-2-acetamidobutanedioic acid?
The canonical SMILES for (2R)-2-acetamidobutanedioic acid is CC(=O)N[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-acetamidobutanedioic acid?
The InChIKey is OTCCIMWXFLJLIA-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m1/s1.
What are the key properties of (2R)-2-acetamidobutanedioic acid?
(2R)-2-acetamidobutanedioic acid has a molecular weight of 175.14 g/mol, XLogP of -0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamidobutanedioic acid is sourced from PubChem (CID 774916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).