3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid

C13H18N2O5S — CID 103152904

IUPAC3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid
SMILESCOC(CNC(=O)C(C)NC(=O)c1cccs1)CC(=O)O
InChIInChI=1S/C13H18N2O5S/c1-8(15-13(19)10-4-3-5-21-10)12(18)14-7-9(20-2)6-11(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,18)(H,15,19)(H,16,17)
InChIKeyCQZTWSFLVFTYKE-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.47
Rot. Bonds8

About 3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid

3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid (PubChem CID 103152904) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid
PubChem CID103152904
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid
SMILESCOC(CNC(=O)C(C)NC(=O)c1cccs1)CC(=O)O
InChIInChI=1S/C13H18N2O5S/c1-8(15-13(19)10-4-3-5-21-10)12(18)14-7-9(20-2)6-11(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,18)(H,15,19)(H,16,17)
InChIKeyCQZTWSFLVFTYKE-UHFFFAOYSA-N
XLogP0.47
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]thiophene-2-carboxamide
CID 51305133
N-[1-[(2-amino-2-phenylethyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 119527410
2-[[2-[2-(thiophene-2-carbonylamino)propanoylamino]acetyl]amino]acetic acid
CID 43388110
N-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46522928
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387
N-[1-oxo-1-[(2,4,5-trimethoxyphenyl)methylamino]propan-2-yl]thiophene-2-carboxamide
CID 46643139
3-methoxy-4-[[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 103159623
methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate
CID 43409419
N-(1-anilino-1-oxopropan-2-yl)thiophene-2-carboxamide
CID 42929942
N-[1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46682489
N-[1-[(2,2-difluoro-3-hydroxypropyl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 104857265
N-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51298987

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid?
The IUPAC name of 3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid (CID 103152904) is 3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid is COC(CNC(=O)C(C)NC(=O)c1cccs1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid?
The InChIKey is CQZTWSFLVFTYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-8(15-13(19)10-4-3-5-21-10)12(18)14-7-9(20-2)6-11(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,14,18)(H,15,19)(H,16,17).
What are the key properties of 3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid?
3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid is sourced from PubChem (CID 103152904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).