[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C18H19ClN2O4S — CID 2535681

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C18H19ClN2O4S/c1-26-10-8-15(21-17(23)12-4-6-13(19)7-5-12)18(24)25-11-16(22)14-3-2-9-20-14/h2-7,9,15,20H,8,10-11H2,1H3,(H,21,23)/t15-/m1/s1
InChIKeyIDXLTKPUQNMXTC-OAHLLOKOSA-N
MW394.88 g/mol
LogP2.95
Rot. Bonds9

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 2535681) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID2535681
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C18H19ClN2O4S/c1-26-10-8-15(21-17(23)12-4-6-13(19)7-5-12)18(24)25-11-16(22)14-3-2-9-20-14/h2-7,9,15,20H,8,10-11H2,1H3,(H,21,23)/t15-/m1/s1
InChIKeyIDXLTKPUQNMXTC-OAHLLOKOSA-N
XLogP2.95
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939761
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 41114917
(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906627
(4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906612
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 40882862
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939772
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3671251
[(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939776
[2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3543460
[(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2123657

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 2535681) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is IDXLTKPUQNMXTC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-26-10-8-15(21-17(23)12-4-6-13(19)7-5-12)18(24)25-11-16(22)14-3-2-9-20-14/h2-7,9,15,20H,8,10-11H2,1H3,(H,21,23)/t15-/m1/s1.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 394.88 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2535681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).