2-[[2-amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid

C15H20N4O3S — CID 166039449

IUPAC2-[[2-amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCc1nn(CC(N)C(=O)NC(C(=O)O)c2cccs2)c(C)c1C
InChIInChI=1S/C15H20N4O3S/c1-8-9(2)18-19(10(8)3)7-11(16)14(20)17-13(15(21)22)12-5-4-6-23-12/h4-6,11,13H,7,16H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyUTEWXMHMEDQXOY-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.14
Rot. Bonds6

About 2-[[2-amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid

2-[[2-amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid (PubChem CID 166039449) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-[[2-amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[[2-amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid
PubChem CID166039449
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name2-[[2-amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCc1nn(CC(N)C(=O)NC(C(=O)O)c2cccs2)c(C)c1C
InChIInChI=1S/C15H20N4O3S/c1-8-9(2)18-19(10(8)3)7-11(16)14(20)17-13(15(21)22)12-5-4-6-23-12/h4-6,11,13H,7,16H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyUTEWXMHMEDQXOY-UHFFFAOYSA-N
XLogP1.14
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid with MolForge

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Related Compounds

3-[[2-[1-(Difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid
CID 75405477
(3S)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid
CID 97201669
(3R)-3-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoic acid
CID 97201670
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxy-2-thiophen-2-ylpropyl)acetamide
CID 111441867
5-[[2,2,2-Trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamoyl]thiophene-2-carboxylic acid
CID 120551916
5-[[[2-[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110354
5-[[[2-[1-(Difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122111040
2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid
CID 167940338
N-[(thiophen-2-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide
CID 24619710
N-cyclopropyl-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide
CID 45230595
(3,5-dimethyl-1H-pyrazol-4-yl){[(3-methyl-2-thienyl)carbonyl]amino}acetic acid
CID 50958112
2-oxo-2-(2-thienyl)-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]acetamide
CID 56710240

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[[2-amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid (CID 166039449) is 2-[[2-amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[[2-amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[[2-amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid is Cc1nn(CC(N)C(=O)NC(C(=O)O)c2cccs2)c(C)c1C.
What is the InChIKey of 2-[[2-amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid?
The InChIKey is UTEWXMHMEDQXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-8-9(2)18-19(10(8)3)7-11(16)14(20)17-13(15(21)22)12-5-4-6-23-12/h4-6,11,13H,7,16H2,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 2-[[2-amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid?
2-[[2-amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid has a molecular weight of 336.42 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 166039449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).