(2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate

C19H18Cl3NO4S — CID 102428362

IUPAC(2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl3NO4S/c1-28-8-7-16(23-19(25)26-11-12-5-3-2-4-6-12)18(24)27-17-14(21)9-13(20)10-15(17)22/h2-6,9-10,16H,7-8,11H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyVJQGVFHOHPPJDE-INIZCTEOSA-N
MW462.78 g/mol
LogP5.60
Rot. Bonds8

About (2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate

(2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 102428362) has the molecular formula C19H18Cl3NO4S and a molecular weight of 462.78 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID102428362
Molecular FormulaC19H18Cl3NO4S
Molecular Weight462.78 g/mol
Exact Mass461.00
IUPAC Name(2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl3NO4S/c1-28-8-7-16(23-19(25)26-11-12-5-3-2-4-6-12)18(24)27-17-14(21)9-13(20)10-15(17)22/h2-6,9-10,16H,7-8,11H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyVJQGVFHOHPPJDE-INIZCTEOSA-N
XLogP5.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.78
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate
CID 46176646
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
(3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 7408643
methyl (2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]butanoate
CID 23278823
benzyl (2,4,6-trichlorophenyl) carbonate
CID 165347479
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoate
CID 23278817

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate (CID 102428362) is (2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate is CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is VJQGVFHOHPPJDE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18Cl3NO4S/c1-28-8-7-16(23-19(25)26-11-12-5-3-2-4-6-12)18(24)27-17-14(21)9-13(20)10-15(17)22/h2-6,9-10,16H,7-8,11H2,1H3,(H,23,25)/t16-/m0/s1.
What are the key properties of (2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate?
(2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 462.78 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 102428362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).