3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid

C13H19NO3S — CID 60830580

IUPAC3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCc1cc(C(=O)N(CCC(=O)O)C(C)C)c(C)s1
InChIInChI=1S/C13H19NO3S/c1-8(2)14(6-5-12(15)16)13(17)11-7-9(3)18-10(11)4/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyACKYOUIDKWGSCL-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.69
Rot. Bonds5

About 3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid

3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 60830580) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID60830580
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCc1cc(C(=O)N(CCC(=O)O)C(C)C)c(C)s1
InChIInChI=1S/C13H19NO3S/c1-8(2)14(6-5-12(15)16)13(17)11-7-9(3)18-10(11)4/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyACKYOUIDKWGSCL-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,5-dichlorothiophene-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 103790607
3-(N-(2,5-dimethylthiophene-3-carbonyl)anilino)propanoic acid
CID 60831959
3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid
CID 120519957
3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 60830374
3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60830882
3-[(1,3-dimethylpyrazole-4-carbonyl)-propan-2-ylamino]propanoic acid
CID 103790605
3-[(2-chloro-5-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 106500210
3-[(3,5-dichloro-2-iodobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832093
3-[(2-bromo-5-chlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 103925591
3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832760
3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid
CID 65100947
2-[(2,5-dimethylthiophene-3-carbonyl)amino]acetic acid
CID 43354495

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid (CID 60830580) is 3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid is Cc1cc(C(=O)N(CCC(=O)O)C(C)C)c(C)s1.
What is the InChIKey of 3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is ACKYOUIDKWGSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-8(2)14(6-5-12(15)16)13(17)11-7-9(3)18-10(11)4/h7-8H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylthiophene-3-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60830580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).