2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid

C12H14N2O4S — CID 107434130

IUPAC2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
SMILESCc1ccc(/C=C/C(=O)N(CC(N)=O)CC(=O)O)s1
InChIInChI=1S/C12H14N2O4S/c1-8-2-3-9(19-8)4-5-11(16)14(6-10(13)15)7-12(17)18/h2-5H,6-7H2,1H3,(H2,13,15)(H,17,18)/b5-4+
InChIKeyFMTRIXPCEOHAEI-SNAWJCMRSA-N
MW282.32 g/mol
LogP0.47
Rot. Bonds6

About 2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 107434130) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
PubChem CID107434130
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
SMILESCc1ccc(/C=C/C(=O)N(CC(N)=O)CC(=O)O)s1
InChIInChI=1S/C12H14N2O4S/c1-8-2-3-9(19-8)4-5-11(16)14(6-10(13)15)7-12(17)18/h2-5H,6-7H2,1H3,(H2,13,15)(H,17,18)/b5-4+
InChIKeyFMTRIXPCEOHAEI-SNAWJCMRSA-N
XLogP0.47
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 103802863
2-[3-(5-methylthiophen-2-yl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990464
2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 60828573
2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
CID 107434013
N,N-bis(2-amino-2-oxoethyl)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enamide
CID 72692271
2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid
CID 107434261
(E)-3-[5-[(2-amino-2-oxoethyl)-ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 103103994
N,N-bis(2-amino-2-oxoethyl)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 72685707
2-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid
CID 107433897
(E)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 107483217
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 79384496

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid (CID 107434130) is 2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid is Cc1ccc(/C=C/C(=O)N(CC(N)=O)CC(=O)O)s1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is FMTRIXPCEOHAEI-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-8-2-3-9(19-8)4-5-11(16)14(6-10(13)15)7-12(17)18/h2-5H,6-7H2,1H3,(H2,13,15)(H,17,18)/b5-4+.
What are the key properties of 2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 282.32 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 107434130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).