(2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid

C11H13ClN2O4S2 — CID 107821452

IUPAC(2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)CSCc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C11H13ClN2O4S2/c12-8-2-1-6(20-8)4-19-5-10(16)14-7(11(17)18)3-9(13)15/h1-2,7H,3-5H2,(H2,13,15)(H,14,16)(H,17,18)/t7-/m1/s1
InChIKeyKWKWPMFAETVRKX-SSDOTTSWSA-N
MW336.82 g/mol
LogP1.08
Rot. Bonds8

About (2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid

(2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 107821452) has the molecular formula C11H13ClN2O4S2 and a molecular weight of 336.82 g/mol. Its IUPAC name is (2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
PubChem CID107821452
Molecular FormulaC11H13ClN2O4S2
Molecular Weight336.82 g/mol
Exact Mass336.00
IUPAC Name(2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)CSCc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C11H13ClN2O4S2/c12-8-2-1-6(20-8)4-19-5-10(16)14-7(11(17)18)3-9(13)15/h1-2,7H,3-5H2,(H2,13,15)(H,14,16)(H,17,18)/t7-/m1/s1
InChIKeyKWKWPMFAETVRKX-SSDOTTSWSA-N
XLogP1.08
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-hydroxypropanoic acid
CID 43171672
(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
CID 107821037
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 43418794
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(4-hydroxybutan-2-yl)acetamide
CID 115283632
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 103944560
ethyl 2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]propanoate
CID 47368145
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-methoxyacetamide
CID 60701138
(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821505
2-[[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]methyl]butanoic acid
CID 65218089
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(2,3-dihydroxypropyl)acetamide
CID 66177472
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-2-ethylbutanoic acid
CID 79806357
5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-3-carboxylic acid
CID 63153997

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid (CID 107821452) is (2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)CSCc1ccc(Cl)s1)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is KWKWPMFAETVRKX-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13ClN2O4S2/c12-8-2-1-6(20-8)4-19-5-10(16)14-7(11(17)18)3-9(13)15/h1-2,7H,3-5H2,(H2,13,15)(H,14,16)(H,17,18)/t7-/m1/s1.
What are the key properties of (2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 336.82 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 107821452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).