2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid

C12H18N2O3S — CID 54946897

IUPAC2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCC(NC(=O)N(Cc1cccs1)C(C)C)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-8(2)14(7-10-5-4-6-18-10)12(17)13-9(3)11(15)16/h4-6,8-9H,7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyPFKYFQGBQDXQGU-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.14
Rot. Bonds5

About 2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid

2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid (PubChem CID 54946897) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
PubChem CID54946897
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCC(NC(=O)N(Cc1cccs1)C(C)C)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-8(2)14(7-10-5-4-6-18-10)12(17)13-9(3)11(15)16/h4-6,8-9H,7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyPFKYFQGBQDXQGU-UHFFFAOYSA-N
XLogP2.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]hexanoic acid
CID 82847767
(2S)-2-hydroxy-3-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 107838915
3-[[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]methyl]pentanoic acid
CID 81067110
3-methyl-5-oxo-5-[propan-2-yl(thiophen-2-ylmethyl)amino]pentanoic acid
CID 62965787
1,1-dimethyl-3-propan-2-yl-3-(thiophen-2-ylmethyl)urea
CID 115591362
2-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39248066
2-methoxy-N-propan-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 112686946
2-amino-2-ethyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide
CID 79814434
2-[1-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]cyclobutyl]acetic acid
CID 79842228
2-amino-N-propan-2-yl-N-(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 119289696
2-anilino-N-propan-2-yl-N-(thiophen-2-ylmethyl)acetamide;hydrochloride
CID 119723936
2-amino-3-methyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)butanamide
CID 54946987

Frequently Asked Questions

What is the IUPAC name of 2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid (CID 54946897) is 2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid is CC(NC(=O)N(Cc1cccs1)C(C)C)C(=O)O.
What is the InChIKey of 2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid?
The InChIKey is PFKYFQGBQDXQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8(2)14(7-10-5-4-6-18-10)12(17)13-9(3)11(15)16/h4-6,8-9H,7H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid?
2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 54946897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).