2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid

C11H16ClNO2S — CID 79427127

IUPAC2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)Cc1cc(Cl)cs1
InChIInChI=1S/C11H16ClNO2S/c1-11(2,3)13(6-10(14)15)5-9-4-8(12)7-16-9/h4,7H,5-6H2,1-3H3,(H,14,15)
InChIKeyPGXHDPODNLOOOI-UHFFFAOYSA-N
MW261.77 g/mol
LogP3.09
Rot. Bonds4

About 2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid

2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid (PubChem CID 79427127) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid
PubChem CID79427127
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)Cc1cc(Cl)cs1
InChIInChI=1S/C11H16ClNO2S/c1-11(2,3)13(6-10(14)15)5-9-4-8(12)7-16-9/h4,7H,5-6H2,1-3H3,(H,14,15)
InChIKeyPGXHDPODNLOOOI-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid (CID 79427127) is 2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid is CC(C)(C)N(CC(=O)O)Cc1cc(Cl)cs1.
What is the InChIKey of 2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid?
The InChIKey is PGXHDPODNLOOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-11(2,3)13(6-10(14)15)5-9-4-8(12)7-16-9/h4,7H,5-6H2,1-3H3,(H,14,15).
What are the key properties of 2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid?
2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid has a molecular weight of 261.77 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[(4-chlorothiophen-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 79427127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).