2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid

C10H12ClNO4S2 — CID 43171672

IUPAC2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(CSCc1ccc(Cl)s1)NC(CO)C(=O)O
InChIInChI=1S/C10H12ClNO4S2/c11-8-2-1-6(18-8)4-17-5-9(14)12-7(3-13)10(15)16/h1-2,7,13H,3-5H2,(H,12,14)(H,15,16)
InChIKeyPRKPYMQVMLJBMR-UHFFFAOYSA-N
MW309.80 g/mol
LogP1.20
Rot. Bonds7

About 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid

2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 43171672) has the molecular formula C10H12ClNO4S2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID43171672
Molecular FormulaC10H12ClNO4S2
Molecular Weight309.80 g/mol
Exact Mass308.99
IUPAC Name2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(CSCc1ccc(Cl)s1)NC(CO)C(=O)O
InChIInChI=1S/C10H12ClNO4S2/c11-8-2-1-6(18-8)4-17-5-9(14)12-7(3-13)10(15)16/h1-2,7,13H,3-5H2,(H,12,14)(H,15,16)
InChIKeyPRKPYMQVMLJBMR-UHFFFAOYSA-N
XLogP1.20
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-acetamido-3-(thiophen-2-ylmethyldisulfanyl)propanoic acid
CID 168159138
methyl (2S)-3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 9277939
(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate
CID 9292206
(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoic acid
CID 9292207
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoate
CID 9292208
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoic acid
CID 9292209
2-[4-(4-Chlorophenyl)sulfanylbutanoylamino]-3-hydroxypropanoic acid
CID 16333768
3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 24691098
2-Amino-3-[(5-chlorothiophen-2-yl)methylsulfanyl]propanoic acid
CID 24703507
(2R)-3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 28173107
(2S)-3-hydroxy-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 28173110
(2R)-2-amino-3-[(5-chlorothiophen-2-yl)methylsulfanyl]propanoic acid
CID 28201971

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid (CID 43171672) is 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid is O=C(CSCc1ccc(Cl)s1)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is PRKPYMQVMLJBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4S2/c11-8-2-1-6(18-8)4-17-5-9(14)12-7(3-13)10(15)16/h1-2,7,13H,3-5H2,(H,12,14)(H,15,16).
What are the key properties of 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 309.80 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 43171672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).