2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid

C14H20N2O4S — CID 65300338

IUPAC2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1ccc(C(C)NC(=O)NC(=O)CC(C)(C)C(=O)O)s1
InChIInChI=1S/C14H20N2O4S/c1-8-5-6-10(21-8)9(2)15-13(20)16-11(17)7-14(3,4)12(18)19/h5-6,9H,7H2,1-4H3,(H,18,19)(H2,15,16,17,20)
InChIKeyURLDMMBOKDOIOO-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.44
Rot. Bonds5

About 2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid

2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 65300338) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid
PubChem CID65300338
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1ccc(C(C)NC(=O)NC(=O)CC(C)(C)C(=O)O)s1
InChIInChI=1S/C14H20N2O4S/c1-8-5-6-10(21-8)9(2)15-13(20)16-11(17)7-14(3,4)12(18)19/h5-6,9H,7H2,1-4H3,(H,18,19)(H2,15,16,17,20)
InChIKeyURLDMMBOKDOIOO-UHFFFAOYSA-N
XLogP2.44
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61476029
(2S)-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 54953706
3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 65223596
2-cyclopropyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 61475527
2-anilino-N-[1-(5-methylthiophen-2-yl)ethyl]acetamide
CID 61477645
(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61475940
(2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid
CID 61475897
2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
CID 65299793
3-amino-2,2,3-trimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 65269980
1-(5-methylthiophen-2-yl)ethylurea
CID 61356567
2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 107838979
2-amino-2-ethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 79812423

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid (CID 65300338) is 2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid is Cc1ccc(C(C)NC(=O)NC(=O)CC(C)(C)C(=O)O)s1.
What is the InChIKey of 2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is URLDMMBOKDOIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-8-5-6-10(21-8)9(2)15-13(20)16-11(17)7-14(3,4)12(18)19/h5-6,9H,7H2,1-4H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid?
2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 65300338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).