4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid

C17H16ClNO6S — CID 66842372

IUPAC4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid
SMILESO=C(O)CCC(NC(=O)OCOC(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO6S/c18-12-5-3-11(4-6-12)13(7-8-15(20)21)19-17(23)25-10-24-16(22)14-2-1-9-26-14/h1-6,9,13H,7-8,10H2,(H,19,23)(H,20,21)
InChIKeyZXVSGPHBXLSUET-UHFFFAOYSA-N
MW397.84 g/mol
LogP3.85
Rot. Bonds8

About 4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid

4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid (PubChem CID 66842372) has the molecular formula C17H16ClNO6S and a molecular weight of 397.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid
PubChem CID66842372
Molecular FormulaC17H16ClNO6S
Molecular Weight397.84 g/mol
Exact Mass397.04
IUPAC Name4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid
SMILESO=C(O)CCC(NC(=O)OCOC(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO6S/c18-12-5-3-11(4-6-12)13(7-8-15(20)21)19-17(23)25-10-24-16(22)14-2-1-9-26-14/h1-6,9,13H,7-8,10H2,(H,19,23)(H,20,21)
InChIKeyZXVSGPHBXLSUET-UHFFFAOYSA-N
XLogP3.85
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid
CID 66754273
(3S)-3-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 717591
4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid
CID 66753844
benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
CID 66755418
sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
CID 66752918
4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid
CID 66842256
3-(thiophene-2-carbonyloxy)propanoic acid
CID 138555972
[2-phenyl-2-(thiophene-2-carbonylamino)ethyl] thiophene-2-carboxylate
CID 3585331
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid
CID 102516088
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 43030544
(3R)-3-phenyl-3-(thiophene-2-carbonylamino)propanoic acid
CID 969744
(3R)-3-(4-aminophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 141022338

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid (CID 66842372) is 4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid is O=C(O)CCC(NC(=O)OCOC(=O)c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid?
The InChIKey is ZXVSGPHBXLSUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO6S/c18-12-5-3-11(4-6-12)13(7-8-15(20)21)19-17(23)25-10-24-16(22)14-2-1-9-26-14/h1-6,9,13H,7-8,10H2,(H,19,23)(H,20,21).
What are the key properties of 4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid?
4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid has a molecular weight of 397.84 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 66842372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).