methyl (2R)-2-[(4-fluorophenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-hydroxyethylsulfanyl)propanoate

C21H31FN2O6S — CID 57309359

IUPACmethyl (2R)-2-[(4-fluorophenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-hydroxyethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSCCO)N(Cc1ccc(F)cc1)C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31FN2O6S/c1-14(23-20(28)30-21(2,3)4)18(26)24(12-15-6-8-16(22)9-7-15)17(19(27)29-5)13-31-11-10-25/h6-9,14,17,25H,10-13H2,1-5H3,(H,23,28)/t14-,17-/m0/s1
InChIKeyGUPYHKLAUZMMSC-YOEHRIQHSA-N
MW458.55 g/mol
LogP2.33
Rot. Bonds10

About methyl (2R)-2-[(4-fluorophenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-hydroxyethylsulfanyl)propanoate

methyl (2R)-2-[(4-fluorophenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-hydroxyethylsulfanyl)propanoate (PubChem CID 57309359) has the molecular formula C21H31FN2O6S and a molecular weight of 458.55 g/mol. Its IUPAC name is methyl (2R)-2-[(4-fluorophenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-hydroxyethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-fluorophenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-hydroxyethylsulfanyl)propanoate
PubChem CID57309359
Molecular FormulaC21H31FN2O6S
Molecular Weight458.55 g/mol
Exact Mass458.19
IUPAC Namemethyl (2R)-2-[(4-fluorophenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-hydroxyethylsulfanyl)propanoate
SMILESCOC(=O)[C@H](CSCCO)N(Cc1ccc(F)cc1)C(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31FN2O6S/c1-14(23-20(28)30-21(2,3)4)18(26)24(12-15-6-8-16(22)9-7-15)17(19(27)29-5)13-31-11-10-25/h6-9,14,17,25H,10-13H2,1-5H3,(H,23,28)/t14-,17-/m0/s1
InChIKeyGUPYHKLAUZMMSC-YOEHRIQHSA-N
XLogP2.33
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-fluorophenyl)methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
CID 76507687
(2R)-2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoic acid
CID 170433979
methyl (2S)-2-[acetyloxymethyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 177481544
propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24879994
methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 67370692
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 46211901
methyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate
CID 69297353
tert-butyl N-[3-amino-2-[(4-fluorophenyl)methyl-methylamino]propyl]carbamate
CID 102729687
methyl (2S,4S)-5-[1-(4-fluorophenyl)propan-2-ylamino]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90333017
tert-butyl N-[(2S)-1-[[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-[2-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 101152863
methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 146165372

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-fluorophenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-hydroxyethylsulfanyl)propanoate?
The IUPAC name of methyl (2R)-2-[(4-fluorophenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-hydroxyethylsulfanyl)propanoate (CID 57309359) is methyl (2R)-2-[(4-fluorophenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-hydroxyethylsulfanyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(4-fluorophenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-hydroxyethylsulfanyl)propanoate?
The canonical SMILES for methyl (2R)-2-[(4-fluorophenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-hydroxyethylsulfanyl)propanoate is COC(=O)[C@H](CSCCO)N(Cc1ccc(F)cc1)C(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(4-fluorophenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-hydroxyethylsulfanyl)propanoate?
The InChIKey is GUPYHKLAUZMMSC-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H31FN2O6S/c1-14(23-20(28)30-21(2,3)4)18(26)24(12-15-6-8-16(22)9-7-15)17(19(27)29-5)13-31-11-10-25/h6-9,14,17,25H,10-13H2,1-5H3,(H,23,28)/t14-,17-/m0/s1.
What are the key properties of methyl (2R)-2-[(4-fluorophenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-hydroxyethylsulfanyl)propanoate?
methyl (2R)-2-[(4-fluorophenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-hydroxyethylsulfanyl)propanoate has a molecular weight of 458.55 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-fluorophenyl)methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2-hydroxyethylsulfanyl)propanoate is sourced from PubChem (CID 57309359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).