2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetic acid

C15H19NO3S2 — CID 58124809

IUPAC2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetic acid
SMILESCC(C)(C)N(CCSCC#Cc1cccs1)C(=O)C(=O)O
InChIInChI=1S/C15H19NO3S2/c1-15(2,3)16(13(17)14(18)19)8-11-20-9-4-6-12-7-5-10-21-12/h5,7,10H,8-9,11H2,1-3H3,(H,18,19)
InChIKeyFBFPCQIDTGUNFY-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.54
Rot. Bonds4

About 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetic acid

2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetic acid (PubChem CID 58124809) has the molecular formula C15H19NO3S2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetic acid
PubChem CID58124809
Molecular FormulaC15H19NO3S2
Molecular Weight325.45 g/mol
Exact Mass325.08
IUPAC Name2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetic acid
SMILESCC(C)(C)N(CCSCC#Cc1cccs1)C(=O)C(=O)O
InChIInChI=1S/C15H19NO3S2/c1-15(2,3)16(13(17)14(18)19)8-11-20-9-4-6-12-7-5-10-21-12/h5,7,10H,8-9,11H2,1-3H3,(H,18,19)
InChIKeyFBFPCQIDTGUNFY-UHFFFAOYSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-Methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid
CID 139239132
2-[[2-(Thiophen-2-ylmethylsulfanyl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257977
2-(Tert-butyl(5-(thiophen-2-yl)pent-4-ynyl)amino)-2-oxoacetic acid
CID 58124793
Ethyl 2-(tert-butyl(5-(thiophen-2-yl)pent-4-ynyl)amino)-2-oxoacetate
CID 58124830
Ethyl 2-(tert-butyl(4-(thiophen-2-yl)but-3-ynyl)amino)-2-oxoacetate
CID 58124846
2-[Methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid
CID 58124853
2-((2-(Tert-butoxycarbonyl(3-(thiophen-2-yl)prop-2-ynyl)amino)ethyl)(isopropyl)amino)-2-oxoacetic acid
CID 58124878
Ethyl 2-(tert-butyl(2-(3-(thiophen-2-yl)prop-2-ynylthio)ethyl)amino)-2-oxoacetate
CID 58124887
2-(Tert-butyl(4-(thiophen-2-yl)but-3-ynyl)amino)-2-oxoacetic acid
CID 58124911
Ethyl 2-[tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetate
CID 58124937
2-[Tert-butyl-[3-(3-thiophen-2-ylprop-2-ynoxy)propyl]amino]-2-oxoacetic acid
CID 58124949
2-[Tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid
CID 70791155

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetic acid (CID 58124809) is 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetic acid is CC(C)(C)N(CCSCC#Cc1cccs1)C(=O)C(=O)O.
What is the InChIKey of 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetic acid?
The InChIKey is FBFPCQIDTGUNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c1-15(2,3)16(13(17)14(18)19)8-11-20-9-4-6-12-7-5-10-21-12/h5,7,10H,8-9,11H2,1-3H3,(H,18,19).
What are the key properties of 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetic acid?
2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetic acid has a molecular weight of 325.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[2-(3-thiophen-2-ylprop-2-ynylsulfanyl)ethyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 58124809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).