[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate

C18H26N2O4S — CID 8995054

IUPAC[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(S[C@@H](C)C(=O)O[C@H](C)C(=O)NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H26N2O4S/c1-11-7-9-14(10-8-11)25-13(3)16(22)24-12(2)15(21)19-17(23)20-18(4,5)6/h7-10,12-13H,1-6H3,(H2,19,20,21,23)/t12-,13+/m1/s1
InChIKeyMPIQLOLEZPZUJF-OLZOCXBDSA-N
MW366.48 g/mol
LogP3.03
Rot. Bonds5

About [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate

[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate (PubChem CID 8995054) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
PubChem CID8995054
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(S[C@@H](C)C(=O)O[C@H](C)C(=O)NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H26N2O4S/c1-11-7-9-14(10-8-11)25-13(3)16(22)24-12(2)15(21)19-17(23)20-18(4,5)6/h7-10,12-13H,1-6H3,(H2,19,20,21,23)/t12-,13+/m1/s1
InChIKeyMPIQLOLEZPZUJF-OLZOCXBDSA-N
XLogP3.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
CID 8995060
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994935
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994932
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
CID 9298171
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885836
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41197894
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8565220
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994939
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 46620699
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 8570202
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 8957610
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738345

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate (CID 8995054) is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(S[C@@H](C)C(=O)O[C@H](C)C(=O)NC(=O)NC(C)(C)C)cc1.
What is the InChIKey of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is MPIQLOLEZPZUJF-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-11-7-9-14(10-8-11)25-13(3)16(22)24-12(2)15(21)19-17(23)20-18(4,5)6/h7-10,12-13H,1-6H3,(H2,19,20,21,23)/t12-,13+/m1/s1.
What are the key properties of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 366.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 8995054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).