(4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate

C18H26N2O5S — CID 66916750

IUPAC(4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(NC(C)=O)cc1
InChIInChI=1S/C18H26N2O5S/c1-12(21)19-13-6-8-14(9-7-13)24-16(22)15(10-11-26-5)20-17(23)25-18(2,3)4/h6-9,15H,10-11H2,1-5H3,(H,19,21)(H,20,23)/t15-/m0/s1
InChIKeyWEHNPAWYTRATCZ-HNNXBMFYSA-N
MW382.48 g/mol
LogP3.20
Rot. Bonds7

About (4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate

(4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate (PubChem CID 66916750) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is (4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
PubChem CID66916750
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(NC(C)=O)cc1
InChIInChI=1S/C18H26N2O5S/c1-12(21)19-13-6-8-14(9-7-13)24-16(22)15(10-11-26-5)20-17(23)25-18(2,3)4/h6-9,15H,10-11H2,1-5H3,(H,19,21)(H,20,23)/t15-/m0/s1
InChIKeyWEHNPAWYTRATCZ-HNNXBMFYSA-N
XLogP3.20
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-O-(4-acetamidophenyl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59903928
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 57186156
(4-methylphenyl) 2-acetamido-4-methylsulfanylbutanoate
CID 122675221
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
2-methylprop-2-enyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11748703
tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 131217550
tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 69492394
methyl (2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 11291837
methyl (2S)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 15602546
methyl (2S)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoate
CID 45049926
tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of (4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate (CID 66916750) is (4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for (4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(NC(C)=O)cc1.
What is the InChIKey of (4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The InChIKey is WEHNPAWYTRATCZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-12(21)19-13-6-8-14(9-7-13)24-16(22)15(10-11-26-5)20-17(23)25-18(2,3)4/h6-9,15H,10-11H2,1-5H3,(H,19,21)(H,20,23)/t15-/m0/s1.
What are the key properties of (4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
(4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate has a molecular weight of 382.48 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 66916750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).