(2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid

C13H18N2O4S2 — CID 107774353

IUPAC(2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSCC(=O)NC(C)c1cccs1)C(=O)O
InChIInChI=1S/C13H18N2O4S2/c1-8(11-4-3-5-21-11)14-12(17)7-20-6-10(13(18)19)15-9(2)16/h3-5,8,10H,6-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t8?,10-/m0/s1
InChIKeyBETMGSPWAQBRGE-HTLJXXAVSA-N
MW330.43 g/mol
LogP1.25
Rot. Bonds8

About (2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid (PubChem CID 107774353) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid
PubChem CID107774353
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name(2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSCC(=O)NC(C)c1cccs1)C(=O)O
InChIInChI=1S/C13H18N2O4S2/c1-8(11-4-3-5-21-11)14-12(17)7-20-6-10(13(18)19)15-9(2)16/h3-5,8,10H,6-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t8?,10-/m0/s1
InChIKeyBETMGSPWAQBRGE-HTLJXXAVSA-N
XLogP1.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-Thien-2-ylthiazolidine-4-carboxylic acid
CID 98151
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (2S)-2-(carbamoylamino)propanoate
CID 2448225
N-[(thiophen-2-ylmethyl)carbamoyl]-L-valine
CID 664365
N-[(thiophen-2-ylmethyl)carbamoyl]-L-alanine
CID 5389745
[(3-Acetylsulfanyl-2-methyl-propionyl)-thiophen-2-ylmethyl-amino]-acetic acid
CID 44372990
[(3-Mercapto-2-methyl-propionyl)-thiophen-2-ylmethyl-amino]-acetic acid
CID 44373004
2-[2-[(2-Thiophen-2-ylacetyl)amino]acetyl]sulfanylacetic acid
CID 122180360
2-[(2S)-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
CID 122180361
2-[(2S)-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid
CID 122180362
2-[(2S)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanoyl]sulfanylacetic acid
CID 122180363
2-[(2S)-4-methylsulfanyl-2-[(2-thiophen-2-ylacetyl)amino]butanoyl]sulfanylacetic acid
CID 122180364
2-[(2S)-3-hydroxy-2-[(2-thiophen-2-ylacetyl)amino]propanoyl]sulfanylacetic acid
CID 122180365

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid (CID 107774353) is (2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSCC(=O)NC(C)c1cccs1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid?
The InChIKey is BETMGSPWAQBRGE-HTLJXXAVSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-8(11-4-3-5-21-11)14-12(17)7-20-6-10(13(18)19)15-9(2)16/h3-5,8,10H,6-7H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t8?,10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid has a molecular weight of 330.43 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 107774353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).