[(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate

C25H24ClNO3S — CID 2123657

IUPAC[(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)O[C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClNO3S/c1-31-17-16-22(27-24(28)20-10-6-3-7-11-20)25(29)30-23(18-8-4-2-5-9-18)19-12-14-21(26)15-13-19/h2-15,22-23H,16-17H2,1H3,(H,27,28)/t22-,23+/m1/s1
InChIKeyFJTRDVBUNIASBG-PKTZIBPZSA-N
MW453.99 g/mol
LogP5.52
Rot. Bonds9

About [(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate

[(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate (PubChem CID 2123657) has the molecular formula C25H24ClNO3S and a molecular weight of 453.99 g/mol. Its IUPAC name is [(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
PubChem CID2123657
Molecular FormulaC25H24ClNO3S
Molecular Weight453.99 g/mol
Exact Mass453.12
IUPAC Name[(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)O[C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClNO3S/c1-31-17-16-22(27-24(28)20-10-6-3-7-11-20)25(29)30-23(18-8-4-2-5-9-18)19-12-14-21(26)15-13-19/h2-15,22-23H,16-17H2,1H3,(H,27,28)/t22-,23+/m1/s1
InChIKeyFJTRDVBUNIASBG-PKTZIBPZSA-N
XLogP5.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.99
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate with MolForge

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Related Compounds

benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939772
[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191159
(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
[(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939776
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 98407457
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3994414
prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 135012368
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939761
(2-chloro-6-fluorophenyl)methyl (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191215

Frequently Asked Questions

What is the IUPAC name of [(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate (CID 2123657) is [(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)c1ccccc1)C(=O)O[C@@H](c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is FJTRDVBUNIASBG-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H24ClNO3S/c1-31-17-16-22(27-24(28)20-10-6-3-7-11-20)25(29)30-23(18-8-4-2-5-9-18)19-12-14-21(26)15-13-19/h2-15,22-23H,16-17H2,1H3,(H,27,28)/t22-,23+/m1/s1.
What are the key properties of [(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
[(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 453.99 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 2123657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).