(E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid

C11H18N2O4S — CID 114128331

IUPAC(E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCSCCCCCNC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H18N2O4S/c1-18-8-4-2-3-7-12-11(17)13-9(14)5-6-10(15)16/h5-6H,2-4,7-8H2,1H3,(H,15,16)(H2,12,13,14,17)/b6-5+
InChIKeyNCLYZDWRSQYBIB-AATRIKPKSA-N
MW274.34 g/mol
LogP0.99
Rot. Bonds8

About (E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid

(E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 114128331) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is (E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID114128331
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name(E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCSCCCCCNC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H18N2O4S/c1-18-8-4-2-3-7-12-11(17)13-9(14)5-6-10(15)16/h5-6H,2-4,7-8H2,1H3,(H,15,16)(H2,12,13,14,17)/b6-5+
InChIKeyNCLYZDWRSQYBIB-AATRIKPKSA-N
XLogP0.99
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-oxo-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]but-2-enoic acid
CID 106429706
(E)-4-oxo-4-(pentylcarbamoylamino)but-2-enoic acid
CID 28745846
(E)-4-[[methyl(pentyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 43295254
(E)-4-[[methyl(thiolan-3-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 43296983
(E)-4-(2-methylsulfonylethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 54934943
4-(3-Methylsulfonylpropylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76930305
4-(Hexan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76936940
2,3-Dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76996486
4-[(2-Methyl-3-methylsulfanylpropyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 76996504
4-(2-Methylsulfanylethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76996575
4-(3-Methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76996622
4-[(2,6-Dimethylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid
CID 77020665

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid (CID 114128331) is (E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid is CSCCCCCNC(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is NCLYZDWRSQYBIB-AATRIKPKSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-18-8-4-2-3-7-12-11(17)13-9(14)5-6-10(15)16/h5-6H,2-4,7-8H2,1H3,(H,15,16)(H2,12,13,14,17)/b6-5+.
What are the key properties of (E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid?
(E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 274.34 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 114128331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).