propan-2-yl (2S)-2-methyl-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]propanoate

C21H25NO3S — CID 95781063

IUPACpropan-2-yl (2S)-2-methyl-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]propanoate
SMILESCC(C)OC(=O)[C@@H](C)CNC(=O)[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO3S/c1-15(2)25-21(24)16(3)14-22-20(23)19(17-10-6-4-7-11-17)26-18-12-8-5-9-13-18/h4-13,15-16,19H,14H2,1-3H3,(H,22,23)/t16-,19-/m0/s1
InChIKeyYNPRTYMLCKUQKC-LPHOPBHVSA-N
MW371.50 g/mol
LogP4.22
Rot. Bonds8

About propan-2-yl (2S)-2-methyl-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]propanoate

propan-2-yl (2S)-2-methyl-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]propanoate (PubChem CID 95781063) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is propan-2-yl (2S)-2-methyl-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-methyl-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]propanoate
PubChem CID95781063
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Namepropan-2-yl (2S)-2-methyl-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]propanoate
SMILESCC(C)OC(=O)[C@@H](C)CNC(=O)[C@@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO3S/c1-15(2)25-21(24)16(3)14-22-20(23)19(17-10-6-4-7-11-17)26-18-12-8-5-9-13-18/h4-13,15-16,19H,14H2,1-3H3,(H,22,23)/t16-,19-/m0/s1
InChIKeyYNPRTYMLCKUQKC-LPHOPBHVSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(methylamino)propyl]-2-phenyl-2-phenylsulfanylacetamide;hydrochloride
CID 120831508
N-(2-phenoxyethyl)-2-phenyl-2-phenylsulfanylacetamide
CID 16547374
(2S)-N-benzyl-2-phenyl-2-phenylsulfanylacetamide
CID 1371457
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-phenyl-2-phenylsulfanylacetamide
CID 60532999
5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid
CID 119234592
N-[2-(diethylamino)ethyl]-2-phenyl-2-phenylsulfanylacetamide
CID 112759820
(2R)-N-ethyl-2-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]propanamide
CID 39964892
N-(6-methylheptan-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 2914171
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842858
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821233
N-(2-aminoethyl)-2-phenylsulfanylpropanamide
CID 119384370
2-methyl-N-[4-[(2-phenyl-2-phenylsulfanylacetyl)amino]phenyl]propanamide
CID 43000405

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-methyl-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-methyl-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]propanoate (CID 95781063) is propan-2-yl (2S)-2-methyl-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-methyl-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-methyl-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]propanoate is CC(C)OC(=O)[C@@H](C)CNC(=O)[C@@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of propan-2-yl (2S)-2-methyl-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]propanoate?
The InChIKey is YNPRTYMLCKUQKC-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-15(2)25-21(24)16(3)14-22-20(23)19(17-10-6-4-7-11-17)26-18-12-8-5-9-13-18/h4-13,15-16,19H,14H2,1-3H3,(H,22,23)/t16-,19-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-methyl-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]propanoate?
propan-2-yl (2S)-2-methyl-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]propanoate has a molecular weight of 371.50 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-methyl-3-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]propanoate is sourced from PubChem (CID 95781063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).