2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid

C13H20N2O3S — CID 61475694

IUPAC2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid
SMILESCc1ccc(C(C)NC(=O)N(CC(=O)O)C(C)C)s1
InChIInChI=1S/C13H20N2O3S/c1-8(2)15(7-12(16)17)13(18)14-10(4)11-6-5-9(3)19-11/h5-6,8,10H,7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyLEKKNBHQNUWEGS-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.62
Rot. Bonds5

About 2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid

2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid (PubChem CID 61475694) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid
PubChem CID61475694
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid
SMILESCc1ccc(C(C)NC(=O)N(CC(=O)O)C(C)C)s1
InChIInChI=1S/C13H20N2O3S/c1-8(2)15(7-12(16)17)13(18)14-10(4)11-6-5-9(3)19-11/h5-6,8,10H,7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyLEKKNBHQNUWEGS-UHFFFAOYSA-N
XLogP2.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropylmethyl-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]amino]acetic acid
CID 61475859
2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 62056404
(2S)-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 54953706
1-(5-methylthiophen-2-yl)ethylurea
CID 61356567
(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61475940
1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62095422
(2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid
CID 61475897
3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 65223596
4-[1-(5-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
CID 61473130
2-anilino-N-[1-(5-methylthiophen-2-yl)ethyl]acetamide
CID 61477645
(2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61476029
2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 65300338

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid (CID 61475694) is 2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid is Cc1ccc(C(C)NC(=O)N(CC(=O)O)C(C)C)s1.
What is the InChIKey of 2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid?
The InChIKey is LEKKNBHQNUWEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-8(2)15(7-12(16)17)13(18)14-10(4)11-6-5-9(3)19-11/h5-6,8,10H,7H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid?
2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid has a molecular weight of 284.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 61475694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).