2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid

C18H22N2O3S — CID 122002618

IUPAC2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NC(Cc1ccccc1)c1cccs1)C(=O)O
InChIInChI=1S/C18H22N2O3S/c1-13(17(21)22)12-20(2)18(23)19-15(16-9-6-10-24-16)11-14-7-4-3-5-8-14/h3-10,13,15H,11-12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyKNGIVXGYVNJQFX-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.39
Rot. Bonds7

About 2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid (PubChem CID 122002618) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
PubChem CID122002618
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NC(Cc1ccccc1)c1cccs1)C(=O)O
InChIInChI=1S/C18H22N2O3S/c1-13(17(21)22)12-20(2)18(23)19-15(16-9-6-10-24-16)11-14-7-4-3-5-8-14/h3-10,13,15H,11-12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyKNGIVXGYVNJQFX-UHFFFAOYSA-N
XLogP3.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl(1-phenylpentan-2-ylcarbamoyl)amino]propanoic acid
CID 122000555
3-[ethyl(1-thiophen-2-ylpropylcarbamoyl)amino]-2-methylpropanoic acid
CID 62853749
2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 106917229
4-amino-N-(2-phenyl-1-thiophen-2-ylethyl)pentanamide
CID 120563010
(2S)-2-methyl-3-[methyl-[2-(thiophene-2-carbonyl)benzoyl]amino]propanoic acid
CID 100641723
2-methyl-3-[methyl-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122013382
4-[[[(2R)-2-hydroxypropyl]-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027582
N-ethyl-2-phenyl-1-thiophen-2-ylethanamine;hydrochloride
CID 3061989
N-(2-phenyl-1-thiophen-2-ylethyl)ethanesulfonamide
CID 56791791
N-[(2S)-1-[methyl-[(2-methylphenyl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 24546913
(2R)-2-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid
CID 104902445
1-benzyl-3-(1-thiophen-2-ylpropyl)urea
CID 47322594

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid (CID 122002618) is 2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid is CC(CN(C)C(=O)NC(Cc1ccccc1)c1cccs1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid?
The InChIKey is KNGIVXGYVNJQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13(17(21)22)12-20(2)18(23)19-15(16-9-6-10-24-16)11-14-7-4-3-5-8-14/h3-10,13,15H,11-12H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid has a molecular weight of 346.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[(2-phenyl-1-thiophen-2-ylethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122002618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).