(2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid

C8H12N2O4 — CID 23571780

IUPAC(2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid
SMILESC=C(C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C8H12N2O4/c1-4(2)7(12)10-5(8(13)14)3-6(9)11/h5H,1,3H2,2H3,(H2,9,11)(H,10,12)(H,13,14)/t5-/m0/s1
InChIKeyDLRMLYUUWHPLCP-YFKPBYRVSA-N
MW200.19 g/mol
LogP-0.99
Rot. Bonds5

About (2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid

(2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid (PubChem CID 23571780) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is (2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid
PubChem CID23571780
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name(2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid
SMILESC=C(C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C8H12N2O4/c1-4(2)7(12)10-5(8(13)14)3-6(9)11/h5H,1,3H2,2H3,(H2,9,11)(H,10,12)(H,13,14)/t5-/m0/s1
InChIKeyDLRMLYUUWHPLCP-YFKPBYRVSA-N
XLogP-0.99
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid (CID 23571780) is (2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid is C=C(C)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid?
The InChIKey is DLRMLYUUWHPLCP-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-4(2)7(12)10-5(8(13)14)3-6(9)11/h5H,1,3H2,2H3,(H2,9,11)(H,10,12)(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid?
(2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid has a molecular weight of 200.19 g/mol, XLogP of -0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 23571780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).