[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate

C17H24N2O4S — CID 8995060

IUPAC[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-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)cc1
InChIInChI=1S/C17H24N2O4S/c1-10(2)18-17(22)19-15(20)12(4)23-16(21)13(5)24-14-8-6-11(3)7-9-14/h6-10,12-13H,1-5H3,(H2,18,19,20,22)/t12-,13-/m0/s1
InChIKeyAIPOAZYUWCPBCT-STQMWFEESA-N
MW352.46 g/mol
LogP2.64
Rot. Bonds6

About [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate (PubChem CID 8995060) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
PubChem CID8995060
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-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)cc1
InChIInChI=1S/C17H24N2O4S/c1-10(2)18-17(22)19-15(20)12(4)23-16(21)13(5)24-14-8-6-11(3)7-9-14/h6-10,12-13H,1-5H3,(H2,18,19,20,22)/t12-,13-/m0/s1
InChIKeyAIPOAZYUWCPBCT-STQMWFEESA-N
XLogP2.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate with MolForge

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Related Compounds

[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
CID 8995054
[(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-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550389
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
CID 8994939
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoate
CID 8977567
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 9061605
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 8957614
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8944054
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 8979821
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8949811
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate (CID 8995060) is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-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)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is AIPOAZYUWCPBCT-STQMWFEESA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-10(2)18-17(22)19-15(20)12(4)23-16(21)13(5)24-14-8-6-11(3)7-9-14/h6-10,12-13H,1-5H3,(H2,18,19,20,22)/t12-,13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 352.46 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 8995060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).