2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid

C13H16ClNO3S — CID 79266481

IUPAC2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C13H16ClNO3S/c1-13(2,3)15(8-12(17)18)11(16)7-5-9-4-6-10(14)19-9/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyIPCKFNDFPMRLNW-UHFFFAOYSA-N
MW301.80 g/mol
LogP3.13
Rot. Bonds4

About 2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid

2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 79266481) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid
PubChem CID79266481
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C13H16ClNO3S/c1-13(2,3)15(8-12(17)18)11(16)7-5-9-4-6-10(14)19-9/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyIPCKFNDFPMRLNW-UHFFFAOYSA-N
XLogP3.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid
CID 76882179
2-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]-cyclopentylamino]acetic acid
CID 60827113
3-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360973
2-[tert-butyl-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]acetic acid
CID 79266226
2-[1-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]azetidin-3-yl]acetic acid
CID 77048570
(Z)-1,3-bis(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 92532745
2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990464
2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 107434130
2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid
CID 54946119
4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]-3-methoxybutanoic acid
CID 103152383
2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 103802863
2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 60828573

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid (CID 79266481) is 2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)C=Cc1ccc(Cl)s1.
What is the InChIKey of 2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is IPCKFNDFPMRLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-13(2,3)15(8-12(17)18)11(16)7-5-9-4-6-10(14)19-9/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid?
2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 301.80 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 79266481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).