(2S)-4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid

C9H16N2O4 — CID 30054287

IUPAC(2S)-4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid
SMILESCC(C)CC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-5(2)3-8(13)11-6(9(14)15)4-7(10)12/h5-6H,3-4H2,1-2H3,(H2,10,12)(H,11,13)(H,14,15)/t6-/m0/s1
InChIKeyQHSGYRIMHGMCKX-LURJTMIESA-N
MW216.24 g/mol
LogP-0.52
Rot. Bonds6

About (2S)-4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid

(2S)-4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid (PubChem CID 30054287) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2S)-4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid
PubChem CID30054287
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name(2S)-4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid
SMILESCC(C)CC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C9H16N2O4/c1-5(2)3-8(13)11-6(9(14)15)4-7(10)12/h5-6H,3-4H2,1-2H3,(H2,10,12)(H,11,13)(H,14,15)/t6-/m0/s1
InChIKeyQHSGYRIMHGMCKX-LURJTMIESA-N
XLogP-0.52
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Spaglumic Acid
CID 210320
L-Valyl-L-valine
CID 107475
Leucyl-Asparagine
CID 4128305
Val-Asp
CID 7009608
Aspartylleucine
CID 332962
N-Acetylasparagine
CID 99715
N2-((tert-Butoxy)carbonyl)-L-asparagine
CID 82035
Glycyl-L-asparagine
CID 99282
Leu-Asn
CID 7016078
beta-L-Aspartylglycine
CID 302430
Ile-Asn
CID 4414300
Asparaginylleucine
CID 18218182

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid (CID 30054287) is (2S)-4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid is CC(C)CC(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid?
The InChIKey is QHSGYRIMHGMCKX-LURJTMIESA-N. The full InChI is InChI=1S/C9H16N2O4/c1-5(2)3-8(13)11-6(9(14)15)4-7(10)12/h5-6H,3-4H2,1-2H3,(H2,10,12)(H,11,13)(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid?
(2S)-4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid has a molecular weight of 216.24 g/mol, XLogP of -0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-(3-methylbutanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 30054287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).