4-[(4-methoxythiophene-2-carbonyl)-propan-2-ylamino]butanoic acid

C13H19NO4S — CID 81117101

IUPAC4-[(4-methoxythiophene-2-carbonyl)-propan-2-ylamino]butanoic acid
SMILESCOc1csc(C(=O)N(CCCC(=O)O)C(C)C)c1
InChIInChI=1S/C13H19NO4S/c1-9(2)14(6-4-5-12(15)16)13(17)11-7-10(18-3)8-19-11/h7-9H,4-6H2,1-3H3,(H,15,16)
InChIKeyXIHSGSTWVNOBMZ-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.47
Rot. Bonds7

About 4-[(4-methoxythiophene-2-carbonyl)-propan-2-ylamino]butanoic acid

4-[(4-methoxythiophene-2-carbonyl)-propan-2-ylamino]butanoic acid (PubChem CID 81117101) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 4-[(4-methoxythiophene-2-carbonyl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methoxythiophene-2-carbonyl)-propan-2-ylamino]butanoic acid
PubChem CID81117101
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name4-[(4-methoxythiophene-2-carbonyl)-propan-2-ylamino]butanoic acid
SMILESCOc1csc(C(=O)N(CCCC(=O)O)C(C)C)c1
InChIInChI=1S/C13H19NO4S/c1-9(2)14(6-4-5-12(15)16)13(17)11-7-10(18-3)8-19-11/h7-9H,4-6H2,1-3H3,(H,15,16)
InChIKeyXIHSGSTWVNOBMZ-UHFFFAOYSA-N
XLogP2.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-sulfanylideneethyl)-4-methoxy-N-propan-2-ylthiophene-2-carboxamide
CID 81122323
4-methoxy-N-(piperidin-4-ylmethyl)-N-propan-2-ylthiophene-2-carboxamide
CID 81118506
4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid
CID 80644849
(2R)-2-[benzyl-(4-methoxythiophene-2-carbonyl)amino]propanoic acid
CID 129469228
N,N-bis(2-hydroxyethyl)-4-methoxythiophene-2-carboxamide
CID 81122072
4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid
CID 60830753
4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 60826411
4-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(propan-2-yl)amino]butanoic acid
CID 60825545
N-(3-bromopropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 80662779
4-[(4-hydroxybenzoyl)-propan-2-ylamino]butanoic acid
CID 54926331
4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid
CID 54926186
4-[methyl-(4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 110836782

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxythiophene-2-carbonyl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(4-methoxythiophene-2-carbonyl)-propan-2-ylamino]butanoic acid (CID 81117101) is 4-[(4-methoxythiophene-2-carbonyl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methoxythiophene-2-carbonyl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(4-methoxythiophene-2-carbonyl)-propan-2-ylamino]butanoic acid is COc1csc(C(=O)N(CCCC(=O)O)C(C)C)c1.
What is the InChIKey of 4-[(4-methoxythiophene-2-carbonyl)-propan-2-ylamino]butanoic acid?
The InChIKey is XIHSGSTWVNOBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9(2)14(6-4-5-12(15)16)13(17)11-7-10(18-3)8-19-11/h7-9H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 4-[(4-methoxythiophene-2-carbonyl)-propan-2-ylamino]butanoic acid?
4-[(4-methoxythiophene-2-carbonyl)-propan-2-ylamino]butanoic acid has a molecular weight of 285.36 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxythiophene-2-carbonyl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 81117101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).