2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid

C14H16N2O3S — CID 79283394

IUPAC2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(Cc1ccsc1)C1CC1
InChIInChI=1S/C14H16N2O3S/c1-2-6-15(9-13(17)18)14(19)16(12-3-4-12)8-11-5-7-20-10-11/h1,5,7,10,12H,3-4,6,8-9H2,(H,17,18)
InChIKeyBSOINWQAERKNMI-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.85
Rot. Bonds6

About 2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid

2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid (PubChem CID 79283394) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid
PubChem CID79283394
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N(Cc1ccsc1)C1CC1
InChIInChI=1S/C14H16N2O3S/c1-2-6-15(9-13(17)18)14(19)16(12-3-4-12)8-11-5-7-20-10-11/h1,5,7,10,12H,3-4,6,8-9H2,(H,17,18)
InChIKeyBSOINWQAERKNMI-UHFFFAOYSA-N
XLogP1.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61435483
N-cyclopropyl-N-(thiophen-3-ylmethyl)carbamoyl chloride
CID 79887165
2-[[cyclopropyl(propyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283860
N-cyclopropyl-2,2,2-trifluoro-N-(thiophen-3-ylmethyl)acetamide
CID 62728427
2-[prop-2-ynyl(thiophen-3-ylcarbamoyl)amino]acetic acid
CID 79286710
(1R,5S)-N-cyclopropyl-N-(thiophen-3-ylmethyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 95788460
2-chloro-N-cyclopropyl-2-phenyl-N-(thiophen-3-ylmethyl)acetamide
CID 61167971
(2S)-2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid
CID 78971232
2-[methyl-[methyl(thiophen-3-ylmethyl)carbamoyl]amino]acetic acid
CID 43528522
3-[cyclopropyl(thiophen-3-ylmethyl)amino]propanoic acid
CID 60838165
N-(cyanomethyl)-N'-cyclopropyl-N'-(thiophen-3-ylmethyl)oxamide
CID 61435264
1,1-dioxo-N-prop-2-ynyl-N-(thiophen-3-ylmethyl)thiolan-3-amine
CID 84593347

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid (CID 79283394) is 2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N(Cc1ccsc1)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid?
The InChIKey is BSOINWQAERKNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-6-15(9-13(17)18)14(19)16(12-3-4-12)8-11-5-7-20-10-11/h1,5,7,10,12H,3-4,6,8-9H2,(H,17,18).
What are the key properties of 2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid?
2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid has a molecular weight of 292.36 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).