(2S)-2-[amino-[(Z)-4-oxobut-2-enoyl]amino]-N,3-dimethylbutanamide;ethane

C12H23N3O3 — CID 143802045

IUPAC(2S)-2-[amino-[(Z)-4-oxobut-2-enoyl]amino]-N,3-dimethylbutanamide;ethane
SMILESCC.CNC(=O)[C@H](C(C)C)N(N)C(=O)/C=C\C=O
InChIInChI=1S/C10H17N3O3.C2H6/c1-7(2)9(10(16)12-3)13(11)8(15)5-4-6-14;1-2/h4-7,9H,11H2,1-3H3,(H,12,16);1-2H3/b5-4-;/t9-;/m0./s1
InChIKeyGWYQHOVVWDNTEA-LRGNEQDWSA-N
MW257.33 g/mol
LogP0.24
Rot. Bonds5

About (2S)-2-[amino-[(Z)-4-oxobut-2-enoyl]amino]-N,3-dimethylbutanamide;ethane

(2S)-2-[amino-[(Z)-4-oxobut-2-enoyl]amino]-N,3-dimethylbutanamide;ethane (PubChem CID 143802045) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-2-[amino-[(Z)-4-oxobut-2-enoyl]amino]-N,3-dimethylbutanamide;ethane.

Molecular Properties

Compound Name(2S)-2-[amino-[(Z)-4-oxobut-2-enoyl]amino]-N,3-dimethylbutanamide;ethane
PubChem CID143802045
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(2S)-2-[amino-[(Z)-4-oxobut-2-enoyl]amino]-N,3-dimethylbutanamide;ethane
SMILESCC.CNC(=O)[C@H](C(C)C)N(N)C(=O)/C=C\C=O
InChIInChI=1S/C10H17N3O3.C2H6/c1-7(2)9(10(16)12-3)13(11)8(15)5-4-6-14;1-2/h4-7,9H,11H2,1-3H3,(H,12,16);1-2H3/b5-4-;/t9-;/m0./s1
InChIKeyGWYQHOVVWDNTEA-LRGNEQDWSA-N
XLogP0.24
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[amino-[(Z)-4-oxobut-2-enoyl]amino]-N,3-dimethylbutanamide;ethane?
The IUPAC name of (2S)-2-[amino-[(Z)-4-oxobut-2-enoyl]amino]-N,3-dimethylbutanamide;ethane (CID 143802045) is (2S)-2-[amino-[(Z)-4-oxobut-2-enoyl]amino]-N,3-dimethylbutanamide;ethane.
What is the SMILES notation for (2S)-2-[amino-[(Z)-4-oxobut-2-enoyl]amino]-N,3-dimethylbutanamide;ethane?
The canonical SMILES for (2S)-2-[amino-[(Z)-4-oxobut-2-enoyl]amino]-N,3-dimethylbutanamide;ethane is CC.CNC(=O)[C@H](C(C)C)N(N)C(=O)/C=C\C=O.
What is the InChIKey of (2S)-2-[amino-[(Z)-4-oxobut-2-enoyl]amino]-N,3-dimethylbutanamide;ethane?
The InChIKey is GWYQHOVVWDNTEA-LRGNEQDWSA-N. The full InChI is InChI=1S/C10H17N3O3.C2H6/c1-7(2)9(10(16)12-3)13(11)8(15)5-4-6-14;1-2/h4-7,9H,11H2,1-3H3,(H,12,16);1-2H3/b5-4-;/t9-;/m0./s1.
What are the key properties of (2S)-2-[amino-[(Z)-4-oxobut-2-enoyl]amino]-N,3-dimethylbutanamide;ethane?
(2S)-2-[amino-[(Z)-4-oxobut-2-enoyl]amino]-N,3-dimethylbutanamide;ethane has a molecular weight of 257.33 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[amino-[(Z)-4-oxobut-2-enoyl]amino]-N,3-dimethylbutanamide;ethane is sourced from PubChem (CID 143802045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).