3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid

C12H17NO4S — CID 79198684

IUPAC3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)CCCCO)c1cccs1
InChIInChI=1S/C12H17NO4S/c14-6-2-1-5-11(15)13-9(8-12(16)17)10-4-3-7-18-10/h3-4,7,9,14H,1-2,5-6,8H2,(H,13,15)(H,16,17)
InChIKeyKOOKLJYOAYKIII-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.54
Rot. Bonds8

About 3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid

3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid (PubChem CID 79198684) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid
PubChem CID79198684
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)CCCCO)c1cccs1
InChIInChI=1S/C12H17NO4S/c14-6-2-1-5-11(15)13-9(8-12(16)17)10-4-3-7-18-10/h3-4,7,9,14H,1-2,5-6,8H2,(H,13,15)(H,16,17)
InChIKeyKOOKLJYOAYKIII-UHFFFAOYSA-N
XLogP1.54
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
3-[[2-(prop-2-enylamino)acetyl]amino]-3-thiophen-2-ylpropanoic acid
CID 79285583
methyl 3-(6-aminohexanoylamino)-3-thiophen-2-ylpropanoate
CID 43709873
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
6-amino-N-(1-thiophen-2-ylpropyl)hexanamide
CID 54964033
methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
CID 54925162
3-acetamido-N-(6-hydroxyhexyl)-3-thiophen-2-ylpropanamide
CID 103919297
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 65264312
4-chloro-N-(1-thiophen-2-ylpropyl)butanamide
CID 63308382
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
(3R)-3-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoylamino]-3-thiophen-2-ylpropanoic acid
CID 125150545

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid (CID 79198684) is 3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NC(=O)CCCCO)c1cccs1.
What is the InChIKey of 3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid?
The InChIKey is KOOKLJYOAYKIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c14-6-2-1-5-11(15)13-9(8-12(16)17)10-4-3-7-18-10/h3-4,7,9,14H,1-2,5-6,8H2,(H,13,15)(H,16,17).
What are the key properties of 3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid?
3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 79198684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).