methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate

C19H25F3N2O5S — CID 102026794

IUPACmethyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSC(F)(F)F)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25F3N2O5S/c1-18(2,3)29-17(27)24-13(10-12-8-6-5-7-9-12)15(25)23-14(16(26)28-4)11-30-19(20,21)22/h5-9,13-14H,10-11H2,1-4H3,(H,23,25)(H,24,27)/t13-,14-/m0/s1
InChIKeyIFSDHPCIOVPYAU-KBPBESRZSA-N
MW450.48 g/mol
LogP3.03
Rot. Bonds8

About methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate

methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate (PubChem CID 102026794) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate
PubChem CID102026794
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Namemethyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSC(F)(F)F)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H25F3N2O5S/c1-18(2,3)29-17(27)24-13(10-12-8-6-5-7-9-12)15(25)23-14(16(26)28-4)11-30-19(20,21)22/h5-9,13-14H,10-11H2,1-4H3,(H,23,25)(H,24,27)/t13-,14-/m0/s1
InChIKeyIFSDHPCIOVPYAU-KBPBESRZSA-N
XLogP3.03
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate with MolForge

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Related Compounds

N-Formyl-L-methionyl-L-leucyl-L-phenylalanine
CID 443295
Phe-Met
CID 7010506
Fmlp ome
CID 122066
FM zwitterion
CID 7010505
tert-butyl N-[(1S)-1-[(2-oxopropyl)carbamoyl]-2-phenylethyl]carbamate
CID 11551502
[2(R,S)-2-Sulfanylheptanoyl]-Phe-Ala
CID 5289469
2-(2-tert-Butoxycarbonylamino-4-methyl-pentanoylamino)-3-phenyl-propionic acid methyl ester
CID 3144747
H-bAla(3R-Bn(2,4,5-triF))-DL-2Thz-Gly-OEt.HCl
CID 25057649
(S)-2-{(S)-2-[(S)-2-(3-Mercapto-propylamino)-3-methyl-pentanoylamino]-3-phenyl-propionylamino}-4-methylsulfanyl-butyric acid
CID 53843359
methyl 2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]-methyl-amino]acetate
CID 67445007
N-Formylmethionylphenylalanine
CID 119446
(2S)-2-[[(2S)-3-phenyl-2-[[(2R)-2-sulfanylheptanoyl]amino]propanoyl]amino]propanoic acid
CID 448247

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate (CID 102026794) is methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate is COC(=O)[C@H](CSC(F)(F)F)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate?
The InChIKey is IFSDHPCIOVPYAU-KBPBESRZSA-N. The full InChI is InChI=1S/C19H25F3N2O5S/c1-18(2,3)29-17(27)24-13(10-12-8-6-5-7-9-12)15(25)23-14(16(26)28-4)11-30-19(20,21)22/h5-9,13-14H,10-11H2,1-4H3,(H,23,25)(H,24,27)/t13-,14-/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate?
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate has a molecular weight of 450.48 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(trifluoromethylsulfanyl)propanoate is sourced from PubChem (CID 102026794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).