2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid

C14H20N2O4S — CID 65299793

IUPAC2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
SMILESCCC(NC(=O)NC(=O)CC(C)(C)C(=O)O)c1cccs1
InChIInChI=1S/C14H20N2O4S/c1-4-9(10-6-5-7-21-10)15-13(20)16-11(17)8-14(2,3)12(18)19/h5-7,9H,4,8H2,1-3H3,(H,18,19)(H2,15,16,17,20)
InChIKeyYXLBXBFLXGKPNF-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.53
Rot. Bonds6

About 2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid

2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid (PubChem CID 65299793) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
PubChem CID65299793
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
SMILESCCC(NC(=O)NC(=O)CC(C)(C)C(=O)O)c1cccs1
InChIInChI=1S/C14H20N2O4S/c1-4-9(10-6-5-7-21-10)15-13(20)16-11(17)8-14(2,3)12(18)19/h5-7,9H,4,8H2,1-3H3,(H,18,19)(H2,15,16,17,20)
InChIKeyYXLBXBFLXGKPNF-UHFFFAOYSA-N
XLogP2.53
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-3-(1-thiophen-2-ylpropylcarbamoylamino)propanoic acid
CID 113308183
3-methyl-5-oxo-5-(1-thiophen-2-ylpropylcarbamoylamino)pentanoic acid
CID 62963797
2-methyl-2-[methyl(1-thiophen-2-ylpropylcarbamoyl)amino]propanoic acid
CID 55123900
1-benzyl-3-(1-thiophen-2-ylpropyl)urea
CID 47322594
2-bromo-N-(1-thiophen-2-ylpropyl)acetamide
CID 63678603
(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
CID 107826898
2-methyl-N-(1-thiophen-2-ylpropyl)propanamide
CID 61073106
(2S)-4-hydroxy-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
CID 107826899
2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 65300338
2-[1-(1-thiophen-2-ylpropylcarbamoylamino)cyclobutyl]acetic acid
CID 79851534
2-bromo-N-(1-thiophen-2-ylpropyl)propanamide
CID 82110517
4-chloro-N-(1-thiophen-2-ylpropyl)butanamide
CID 63308382

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid (CID 65299793) is 2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid is CCC(NC(=O)NC(=O)CC(C)(C)C(=O)O)c1cccs1.
What is the InChIKey of 2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid?
The InChIKey is YXLBXBFLXGKPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-4-9(10-6-5-7-21-10)15-13(20)16-11(17)8-14(2,3)12(18)19/h5-7,9H,4,8H2,1-3H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid?
2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-4-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 65299793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).