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

C14H19NO3S — CID 60828573

IUPAC2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)/C=C/c1ccc(C)s1
InChIInChI=1S/C14H19NO3S/c1-4-10(2)15(9-14(17)18)13(16)8-7-12-6-5-11(3)19-12/h5-8,10H,4,9H2,1-3H3,(H,17,18)/b8-7+
InChIKeyQRLOYAWWXMNMOP-BQYQJAHWSA-N
MW281.38 g/mol
LogP2.78
Rot. Bonds6

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

2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 60828573) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
PubChem CID60828573
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)/C=C/c1ccc(C)s1
InChIInChI=1S/C14H19NO3S/c1-4-10(2)15(9-14(17)18)13(16)8-7-12-6-5-11(3)19-12/h5-8,10H,4,9H2,1-3H3,(H,17,18)/b8-7+
InChIKeyQRLOYAWWXMNMOP-BQYQJAHWSA-N
XLogP2.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.78
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-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid
CID 54925917
2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 107434130
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-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid
CID 76882179
(E)-N-(3-hydroxypropyl)-3-(5-methylthiophen-2-yl)-N-propan-2-ylprop-2-enamide
CID 54916473
2-[[(E)-3-(2-bromo-4-methylphenyl)prop-2-enoyl]-butan-2-ylamino]acetic acid
CID 60828737
2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-butan-2-ylamino]acetic acid
CID 60830109
methyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
CID 55008505
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 79384496
2-[butan-2-yl-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]acetic acid
CID 60829381
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid (CID 60828573) is 2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)/C=C/c1ccc(C)s1.
What is the InChIKey of 2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is QRLOYAWWXMNMOP-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-10(2)15(9-14(17)18)13(16)8-7-12-6-5-11(3)19-12/h5-8,10H,4,9H2,1-3H3,(H,17,18)/b8-7+.
What are the key properties of 2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid?
2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 281.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 60828573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).