2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid

C12H18N2O3S — CID 79487976

IUPAC2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)N(C)CCc1cccs1
InChIInChI=1S/C12H18N2O3S/c1-9(11(15)16)14(3)12(17)13(2)7-6-10-5-4-8-18-10/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyPHBNRTONDICCPJ-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.75
Rot. Bonds5

About 2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid

2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid (PubChem CID 79487976) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
PubChem CID79487976
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)N(C)CCc1cccs1
InChIInChI=1S/C12H18N2O3S/c1-9(11(15)16)14(3)12(17)13(2)7-6-10-5-4-8-18-10/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyPHBNRTONDICCPJ-UHFFFAOYSA-N
XLogP1.75
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850
2-[[ethyl(thiophen-2-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 55097027
(2S)-3-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]butanoic acid
CID 79486957
3-methyl-5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid
CID 79475565
3-[ethyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 79487712
4-methyl-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]pentanoic acid
CID 79487438
4-amino-N-methyl-N-(2-thiophen-2-ylethyl)pentanamide
CID 79494506
2-[methyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]propanoic acid
CID 63292232
(2S)-3-hydroxy-2-[[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
CID 79487158
2-amino-N-methyl-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide
CID 79494111
5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid
CID 79476519
2-chloro-N-[methyl(2-thiophen-2-ylethyl)carbamoyl]propanamide
CID 79487982

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid (CID 79487976) is 2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)N(C)CCc1cccs1.
What is the InChIKey of 2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid?
The InChIKey is PHBNRTONDICCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9(11(15)16)14(3)12(17)13(2)7-6-10-5-4-8-18-10/h4-5,8-9H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid?
2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[methyl(2-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 79487976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).