3-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid

C13H15NO4S — CID 899046

IUPAC3-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(O)C#Cc1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C13H15NO4S/c1-13(2,18)7-5-9-3-4-10(19-9)12(17)14-8-6-11(15)16/h3-4,18H,6,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyHVPQHGKOHCKROL-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.08
Rot. Bonds4

About 3-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid

3-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 899046) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid
PubChem CID899046
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(O)C#Cc1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C13H15NO4S/c1-13(2,18)7-5-9-3-4-10(19-9)12(17)14-8-6-11(15)16/h3-4,18H,6,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyHVPQHGKOHCKROL-UHFFFAOYSA-N
XLogP1.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carboxamide
CID 2210595
2-[(5-Methylthiophen-2-yl)formamido]acetic acid
CID 2392412
N-[(5-Acetyl-2-thienyl)methyl]acetamide
CID 7131592
N~5~-carbamoyl-N~2~-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]carbonyl}ornithine
CID 2965193
5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thien-2-ylmethyl)thiophene-2-carboxamide
CID 718920
N-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]carbonyl}leucine
CID 2954905
3-[(5-Methylthiophen-3-yl)formamido]propanoic acid
CID 173207395
3-[[5-(Ethylcarbamoyl)-2-methylthiophen-3-yl]sulfonylamino]propanoic acid
CID 6502965
N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine
CID 61008719
5-Methylsulfanyl-3-(thiophene-2-carbonylamino)pentanoic acid
CID 2819375
(3S)-3-[(3,5-dimethylthiophene-2-carbonyl)amino]butanoic acid
CID 164635212
3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol
CID 143276196

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid (CID 899046) is 3-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid is CC(C)(O)C#Cc1ccc(C(=O)NCCC(=O)O)s1.
What is the InChIKey of 3-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is HVPQHGKOHCKROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-13(2,18)7-5-9-3-4-10(19-9)12(17)14-8-6-11(15)16/h3-4,18H,6,8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 899046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).