(E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid

C10H13NO2S — CID 103251846

IUPAC(E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid
SMILESCC(Cc1cccs1)N/C=C/C(=O)O
InChIInChI=1S/C10H13NO2S/c1-8(11-5-4-10(12)13)7-9-3-2-6-14-9/h2-6,8,11H,7H2,1H3,(H,12,13)/b5-4+
InChIKeyBUGHJPCFNDJLTD-SNAWJCMRSA-N
MW211.29 g/mol
LogP1.87
Rot. Bonds5

About (E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid

(E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid (PubChem CID 103251846) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is (E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid
PubChem CID103251846
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name(E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid
SMILESCC(Cc1cccs1)N/C=C/C(=O)O
InChIInChI=1S/C10H13NO2S/c1-8(11-5-4-10(12)13)7-9-3-2-6-14-9/h2-6,8,11H,7H2,1H3,(H,12,13)/b5-4+
InChIKeyBUGHJPCFNDJLTD-SNAWJCMRSA-N
XLogP1.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-thiophen-2-ylpropan-2-ylamino)propanoic acid
CID 63291768
2,3-dimethyl-4-thiophen-2-ylbutanoic acid
CID 81007832
methane;N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 159530206
(3R)-3-methyl-4-thiophen-2-ylbutan-2-one
CID 59063213
N-propan-2-yl-1-thiophen-2-ylpropan-2-amine
CID 15162973
2-(propan-2-ylamino)-N-(1-thiophen-2-ylpropan-2-yl)acetamide
CID 60842186
N-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]acetamide
CID 102673467
1-(thiophen-2-ylmethyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 45497246
2-[methyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]propanoic acid
CID 63292232
5-(1-thiophen-2-ylpropan-2-ylamino)pentanoic acid
CID 103251821
2-[prop-2-enyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]acetic acid
CID 79285898
6-oxo-6-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)hexanoic acid
CID 63292490

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid (CID 103251846) is (E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid is CC(Cc1cccs1)N/C=C/C(=O)O.
What is the InChIKey of (E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid?
The InChIKey is BUGHJPCFNDJLTD-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-8(11-5-4-10(12)13)7-9-3-2-6-14-9/h2-6,8,11H,7H2,1H3,(H,12,13)/b5-4+.
What are the key properties of (E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid?
(E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid has a molecular weight of 211.29 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-thiophen-2-ylpropan-2-ylamino)prop-2-enoic acid is sourced from PubChem (CID 103251846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).