(2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid

C9H11NO3S2 — CID 61131354

IUPAC(2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
SMILESC[C@H](NC(=O)CSc1cccs1)C(=O)O
InChIInChI=1S/C9H11NO3S2/c1-6(9(12)13)10-7(11)5-15-8-3-2-4-14-8/h2-4,6H,5H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyJJRBQPNTNXUNOX-LURJTMIESA-N
MW245.32 g/mol
LogP1.43
Rot. Bonds5

About (2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid

(2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid (PubChem CID 61131354) has the molecular formula C9H11NO3S2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
PubChem CID61131354
Molecular FormulaC9H11NO3S2
Molecular Weight245.32 g/mol
Exact Mass245.02
IUPAC Name(2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
SMILESC[C@H](NC(=O)CSc1cccs1)C(=O)O
InChIInChI=1S/C9H11NO3S2/c1-6(9(12)13)10-7(11)5-15-8-3-2-4-14-8/h2-4,6H,5H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyJJRBQPNTNXUNOX-LURJTMIESA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-hydroxypropan-2-yl)-2-thiophen-2-ylsulfanylacetamide
CID 43427808
(2R)-3-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 79010943
(2S)-4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 107821680
4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 61244401
2-phenyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]acetic acid
CID 43358392
(2R)-5-methoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 107820540
(2R)-2-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]propanoic acid
CID 78972918
(2S)-5-ethoxy-5-oxo-2-[(2-thiophen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 107039101
2-[[(2-thiophen-2-ylsulfanylacetyl)amino]methyl]pentanoic acid
CID 65223064
(2S)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 61131663
3-[ethyl-(2-thiophen-2-ylsulfanylacetyl)amino]-2-methylpropanoic acid
CID 62827236
N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-2-thiophen-2-ylsulfanylacetamide
CID 35262137

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid (CID 61131354) is (2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid is C[C@H](NC(=O)CSc1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid?
The InChIKey is JJRBQPNTNXUNOX-LURJTMIESA-N. The full InChI is InChI=1S/C9H11NO3S2/c1-6(9(12)13)10-7(11)5-15-8-3-2-4-14-8/h2-4,6H,5H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid?
(2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 61131354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).