2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid

C10H13NO2S — CID 103257806

IUPAC2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid
SMILESC=C(CN[C@@H](C)c1cccs1)C(=O)O
InChIInChI=1S/C10H13NO2S/c1-7(10(12)13)6-11-8(2)9-4-3-5-14-9/h3-5,8,11H,1,6H2,2H3,(H,12,13)/t8-/m0/s1
InChIKeyAGGJZTSKPBGRQI-QMMMGPOBSA-N
MW211.29 g/mol
LogP2.04
Rot. Bonds5

About 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid

2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid (PubChem CID 103257806) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid
PubChem CID103257806
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid
SMILESC=C(CN[C@@H](C)c1cccs1)C(=O)O
InChIInChI=1S/C10H13NO2S/c1-7(10(12)13)6-11-8(2)9-4-3-5-14-9/h3-5,8,11H,1,6H2,2H3,(H,12,13)/t8-/m0/s1
InChIKeyAGGJZTSKPBGRQI-QMMMGPOBSA-N
XLogP2.04
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 ≤ 52.04
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

ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate
CID 103257818
2-bromo-N-[(1R)-1-thiophen-2-ylethyl]prop-2-en-1-amine
CID 81408877
N-(2-methylpropyl)-2-(1-thiophen-2-ylethylamino)acetamide
CID 43398125
(E)-3-methyl-4-(1-thiophen-2-ylethylamino)but-2-enoic acid
CID 103238692
N-methyl-N-propan-2-yl-2-[[(1R)-1-thiophen-2-ylethyl]amino]acetamide
CID 81408875
2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]prop-2-enoic acid
CID 103253582
1-[2-[[(1S)-1-thiophen-2-ylethyl]amino]acetyl]piperidine-4-carboxylic acid
CID 103257817
2-amino-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 64583236
2-hydroxy-2-methyl-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 104643956
1-(4-methylpiperazin-1-yl)-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethanone
CID 81407978
N-benzyl-1-thiophen-2-ylethanamine
CID 43177509
(2R)-2-[[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]amino]propanoic acid
CID 83193853

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid (CID 103257806) is 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid is C=C(CN[C@@H](C)c1cccs1)C(=O)O.
What is the InChIKey of 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid?
The InChIKey is AGGJZTSKPBGRQI-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-7(10(12)13)6-11-8(2)9-4-3-5-14-9/h3-5,8,11H,1,6H2,2H3,(H,12,13)/t8-/m0/s1.
What are the key properties of 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid?
2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid has a molecular weight of 211.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103257806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).