(3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid

C8H12N2O6 — CID 11858072

IUPAC(3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C8H12N2O6/c1-4(11)10-5(2-6(12)13)8(16)9-3-7(14)15/h5H,2-3H2,1H3,(H,9,16)(H,10,11)(H,12,13)(H,14,15)/t5-/m0/s1
InChIKeyFFAUHQNBUNRBPC-YFKPBYRVSA-N
MW232.19 g/mol
LogP-1.83
Rot. Bonds6

About (3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid

(3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 11858072) has the molecular formula C8H12N2O6 and a molecular weight of 232.19 g/mol. Its IUPAC name is (3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid
PubChem CID11858072
Molecular FormulaC8H12N2O6
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Name(3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C8H12N2O6/c1-4(11)10-5(2-6(12)13)8(16)9-3-7(14)15/h5H,2-3H2,1H3,(H,9,16)(H,10,11)(H,12,13)(H,14,15)/t5-/m0/s1
InChIKeyFFAUHQNBUNRBPC-YFKPBYRVSA-N
XLogP-1.83
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-Acetyl-L-Aspartic Acid
CID 65065
N-Acetylaspartylglutamic acid
CID 188803
Glycyl-L-aspartic acid
CID 97363
N-acetyl-DL-aspartic acid
CID 97508
ZY-15106
CID 71120
Asp-Lys
CID 6427003
Leucyl-Asparagine
CID 4128305
Aspartylleucine
CID 332962
Aspartylglycine
CID 151148
N-Acetylasparagine
CID 99715
(3S)-3-amino-3-((carboxymethyl)carbamoyl)propanoic acid
CID 302429
Glycyl-L-asparagine
CID 99282

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid (CID 11858072) is (3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of (3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid?
The InChIKey is FFAUHQNBUNRBPC-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N2O6/c1-4(11)10-5(2-6(12)13)8(16)9-3-7(14)15/h5H,2-3H2,1H3,(H,9,16)(H,10,11)(H,12,13)(H,14,15)/t5-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid?
(3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 232.19 g/mol, XLogP of -1.83, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 11858072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).