(Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C12H20N2O3S — CID 14182762

IUPAC(Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC(C)(C(N)=S)C(C)C
InChIInChI=1S/C12H20N2O3S/c1-6(2)12(5,11(13)18)14-9(15)7(3)8(4)10(16)17/h6H,1-5H3,(H2,13,18)(H,14,15)(H,16,17)/b8-7-
InChIKeyUYEUHCWDKVURLC-FPLPWBNLSA-N
MW272.37 g/mol
LogP1.22
Rot. Bonds5

About (Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 14182762) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is (Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID14182762
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name(Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC(C)(C(N)=S)C(C)C
InChIInChI=1S/C12H20N2O3S/c1-6(2)12(5,11(13)18)14-9(15)7(3)8(4)10(16)17/h6H,1-5H3,(H2,13,18)(H,14,15)(H,16,17)/b8-7-
InChIKeyUYEUHCWDKVURLC-FPLPWBNLSA-N
XLogP1.22
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 14182762) is (Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)NC(C)(C(N)=S)C(C)C.
What is the InChIKey of (Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is UYEUHCWDKVURLC-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-6(2)12(5,11(13)18)14-9(15)7(3)8(4)10(16)17/h6H,1-5H3,(H2,13,18)(H,14,15)(H,16,17)/b8-7-.
What are the key properties of (Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 272.37 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(1-amino-2,3-dimethyl-1-sulfanylidenebutan-2-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 14182762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).