3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid

C12H17NO4S — CID 69466792

IUPAC3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid
SMILESCCCCOC(=O)NC(CC(=O)O)c1ccsc1
InChIInChI=1S/C12H17NO4S/c1-2-3-5-17-12(16)13-10(7-11(14)15)9-4-6-18-8-9/h4,6,8,10H,2-3,5,7H2,1H3,(H,13,16)(H,14,15)
InChIKeyWKJGYJQUSKTSDK-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.79
Rot. Bonds7

About 3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid

3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid (PubChem CID 69466792) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid
PubChem CID69466792
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid
SMILESCCCCOC(=O)NC(CC(=O)O)c1ccsc1
InChIInChI=1S/C12H17NO4S/c1-2-3-5-17-12(16)13-10(7-11(14)15)9-4-6-18-8-9/h4,6,8,10H,2-3,5,7H2,1H3,(H,13,16)(H,14,15)
InChIKeyWKJGYJQUSKTSDK-UHFFFAOYSA-N
XLogP2.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-thiophen-3-ylpropanoic acid
CID 24902260
ethyl 5-(butoxycarbonylamino)-3-oxo-5-phenylpentanoate
CID 69129442
butyl N-(1-phenylethyl)carbamate
CID 571821
butyl N-[1-(4-hydroxyphenyl)ethyl]carbamate
CID 22382006
methyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87282650
3-phenyl-3-(2-thiophen-3-ylpropanoylamino)propanoic acid
CID 75513225
tert-butyl N-(2-methoxy-1-thiophen-3-ylethyl)carbamate
CID 135134684
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
4-[1-(butoxycarbonylamino)ethyl]benzoic acid
CID 151330603
4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
CID 91012324
2-(butylamino)-2-thiophen-3-ylacetic acid
CID 84748440
butyl N-[(E)-1,3-diphenylbut-2-enyl]carbamate
CID 134939715

Frequently Asked Questions

What is the IUPAC name of 3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid?
The IUPAC name of 3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid (CID 69466792) is 3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for 3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for 3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid is CCCCOC(=O)NC(CC(=O)O)c1ccsc1.
What is the InChIKey of 3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid?
The InChIKey is WKJGYJQUSKTSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-2-3-5-17-12(16)13-10(7-11(14)15)9-4-6-18-8-9/h4,6,8,10H,2-3,5,7H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid?
3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid has a molecular weight of 271.34 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxycarbonylamino)-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 69466792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).