2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid

C10H13NO3S — CID 115729711

IUPAC2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid
SMILESCc1ccc(C(C)C(=O)NCC(=O)O)s1
InChIInChI=1S/C10H13NO3S/c1-6-3-4-8(15-6)7(2)10(14)11-5-9(12)13/h3-4,7H,5H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyNXOCBUDCKUZDRI-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.36
Rot. Bonds4

About 2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid

2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid (PubChem CID 115729711) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid
PubChem CID115729711
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid
SMILESCc1ccc(C(C)C(=O)NCC(=O)O)s1
InChIInChI=1S/C10H13NO3S/c1-6-3-4-8(15-6)7(2)10(14)11-5-9(12)13/h3-4,7H,5H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyNXOCBUDCKUZDRI-UHFFFAOYSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-methylthiophen-2-yl)-N-(2-sulfamoylethyl)propanamide
CID 75425056
2,2-bis(5-methylthiophen-2-yl)acetic acid
CID 6611979
N-(5-methyl-1,2,4-thiadiazol-3-yl)-2-(5-methylthiophen-2-yl)propanamide
CID 166310822
(3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid
CID 78947504
2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetic acid
CID 101407950
2-[2-(3-propan-2-ylphenyl)propanoylamino]acetic acid
CID 85054099
N-(3-methylbutyl)-2-[1-(5-methylthiophen-2-yl)ethylamino]propanamide
CID 61473794
2-anilino-N-[1-(5-methylthiophen-2-yl)ethyl]acetamide
CID 61477645
2-[1-(5-methylthiophen-2-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 61475694
3-(5-methylthiophen-2-yl)hexanoic acid
CID 83957673
1-(5-methylthiophen-2-yl)ethylurea
CID 61356567
2-[1-(5-methylthiophen-2-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 54962058

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid?
The IUPAC name of 2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid (CID 115729711) is 2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid?
The canonical SMILES for 2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid is Cc1ccc(C(C)C(=O)NCC(=O)O)s1.
What is the InChIKey of 2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid?
The InChIKey is NXOCBUDCKUZDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-6-3-4-8(15-6)7(2)10(14)11-5-9(12)13/h3-4,7H,5H2,1-2H3,(H,11,14)(H,12,13).
What are the key properties of 2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid?
2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid has a molecular weight of 227.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid is sourced from PubChem (CID 115729711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).