2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid

C13H19N3O4S — CID 106917229

IUPAC2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCNC(=O)C(C)CN(C)C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H19N3O4S/c1-8(11(17)14-2)7-16(3)13(20)15-10(12(18)19)9-5-4-6-21-9/h4-6,8,10H,7H2,1-3H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyJVBASKZOTQBYDB-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.90
Rot. Bonds6

About 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid

2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid (PubChem CID 106917229) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid
PubChem CID106917229
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCNC(=O)C(C)CN(C)C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H19N3O4S/c1-8(11(17)14-2)7-16(3)13(20)15-10(12(18)19)9-5-4-6-21-9/h4-6,8,10H,7H2,1-3H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyJVBASKZOTQBYDB-UHFFFAOYSA-N
XLogP0.90
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285276
2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 122002618
2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285250
2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285378
(2R)-2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
CID 106917286
2-[[(2R)-2-aminobutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284834
2-[[ethyl(propyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278882
2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid
CID 54530029
2-(5-methylhexan-2-ylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285557
2-[[cyclopentyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278881
2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid
CID 113416393
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid (CID 106917229) is 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid is CNC(=O)C(C)CN(C)C(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid?
The InChIKey is JVBASKZOTQBYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-8(11(17)14-2)7-16(3)13(20)15-10(12(18)19)9-5-4-6-21-9/h4-6,8,10H,7H2,1-3H3,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid?
2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid has a molecular weight of 313.38 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 106917229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).