2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid

C17H17NO4S2 — CID 122180366

IUPAC2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
SMILESO=C(O)CSC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cccs1
InChIInChI=1S/C17H17NO4S2/c19-15(10-13-7-4-8-23-13)18-14(17(22)24-11-16(20)21)9-12-5-2-1-3-6-12/h1-8,14H,9-11H2,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyJVFBAODSGLGAMN-AWEZNQCLSA-N
MW363.46 g/mol
LogP2.36
Rot. Bonds8

About 2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid

2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid (PubChem CID 122180366) has the molecular formula C17H17NO4S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
PubChem CID122180366
Molecular FormulaC17H17NO4S2
Molecular Weight363.46 g/mol
Exact Mass363.06
IUPAC Name2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
SMILESO=C(O)CSC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cccs1
InChIInChI=1S/C17H17NO4S2/c19-15(10-13-7-4-8-23-13)18-14(17(22)24-11-16(20)21)9-12-5-2-1-3-6-12/h1-8,14H,9-11H2,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyJVFBAODSGLGAMN-AWEZNQCLSA-N
XLogP2.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-(4-fluorophenyl)ethyl]-2-(thiophen-2-yl)acetamide
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N-(3-phenylpropyl)-2-thiophen-2-ylacetamide
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N-(4-phenylbutan-2-yl)-2-(thiophen-2-yl)acetamide
CID 2914787
N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2-phenylacetamide
CID 7809163
(S)-2-{[1-((S)-2-Mercapto-3-methyl-1-oxo-butylamino)-cyclopentanecarbonyl]-amino}-3-(4-thiophen-3-yl-phenyl)-propionic acid
CID 44348890
3-phenyl-N-(2-thiophen-2-ylethyl)propanamide
CID 1508403
2,2-diphenyl-N-(2-thiophen-2-ylethyl)acetamide
CID 1508404

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid?
The IUPAC name of 2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid (CID 122180366) is 2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid is O=C(O)CSC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cccs1.
What is the InChIKey of 2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid?
The InChIKey is JVFBAODSGLGAMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17NO4S2/c19-15(10-13-7-4-8-23-13)18-14(17(22)24-11-16(20)21)9-12-5-2-1-3-6-12/h1-8,14H,9-11H2,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of 2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid?
2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid has a molecular weight of 363.46 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-phenyl-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid is sourced from PubChem (CID 122180366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).