(2S)-2-[[(1S)-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid

C9H12N2O9 — CID 10803542

IUPAC(2S)-2-[[(1S)-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H12N2O9/c12-5(13)1-3(7(16)17)10-9(20)11-4(8(18)19)2-6(14)15/h3-4H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H2,10,11,20)/t3-,4-/m0/s1
InChIKeyXCABUIRBMDMXAE-IMJSIDKUSA-N
MW292.20 g/mol
LogP-1.86
Rot. Bonds8

About (2S)-2-[[(1S)-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid

(2S)-2-[[(1S)-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid (PubChem CID 10803542) has the molecular formula C9H12N2O9 and a molecular weight of 292.20 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid
PubChem CID10803542
Molecular FormulaC9H12N2O9
Molecular Weight292.20 g/mol
Exact Mass292.05
IUPAC Name(2S)-2-[[(1S)-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H12N2O9/c12-5(13)1-3(7(16)17)10-9(20)11-4(8(18)19)2-6(14)15/h3-4H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H2,10,11,20)/t3-,4-/m0/s1
InChIKeyXCABUIRBMDMXAE-IMJSIDKUSA-N
XLogP-1.86
TPSA190.33 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.20
LogP ≤ 5-1.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid (CID 10803542) is (2S)-2-[[(1S)-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid is O=C(O)C[C@H](NC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid?
The InChIKey is XCABUIRBMDMXAE-IMJSIDKUSA-N. The full InChI is InChI=1S/C9H12N2O9/c12-5(13)1-3(7(16)17)10-9(20)11-4(8(18)19)2-6(14)15/h3-4H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H2,10,11,20)/t3-,4-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid?
(2S)-2-[[(1S)-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid has a molecular weight of 292.20 g/mol, XLogP of -1.86, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1,2-dicarboxyethyl]carbamoylamino]butanedioic acid is sourced from PubChem (CID 10803542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).