(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid

C21H32N2O6S — CID 12799295

IUPAC(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H32N2O6S/c1-12-9-14(24)10-13(2)15(12)11-17(23-20(28)29-21(3,4)5)18(25)22-16(19(26)27)7-8-30-6/h9-10,16-17,24H,7-8,11H2,1-6H3,(H,22,25)(H,23,28)(H,26,27)/t16-,17+/m1/s1
InChIKeyGTRCBFGLFHVUIZ-SJORKVTESA-N
MW440.56 g/mol
LogP2.77
Rot. Bonds9

About (2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 12799295) has the molecular formula C21H32N2O6S and a molecular weight of 440.56 g/mol. Its IUPAC name is (2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID12799295
Molecular FormulaC21H32N2O6S
Molecular Weight440.56 g/mol
Exact Mass440.20
IUPAC Name(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H32N2O6S/c1-12-9-14(24)10-13(2)15(12)11-17(23-20(28)29-21(3,4)5)18(25)22-16(19(26)27)7-8-30-6/h9-10,16-17,24H,7-8,11H2,1-6H3,(H,22,25)(H,23,28)(H,26,27)/t16-,17+/m1/s1
InChIKeyGTRCBFGLFHVUIZ-SJORKVTESA-N
XLogP2.77
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-4-methylsulfanyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 14208564
tert-butyl N-[(2S)-1-[[(2R)-1-(3-cyclohexylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 70407360
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
tert-butyl N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methylamino]-1-oxopropan-2-yl]carbamate
CID 20749450
2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78480744
[(3S)-3-[(2-aminoacetyl)amino]-2-oxo-4-phenylbutyl] (4S)-2-(2-aminoethyl)-4-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methylsulfanyl-3-oxohexanoate
CID 54353137
3-[4-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 14720595
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 7224759
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylsulfanylbutanoic acid
CID 71374557
methanesulfonamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 20622905
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 124528142

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid (CID 12799295) is (2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is GTRCBFGLFHVUIZ-SJORKVTESA-N. The full InChI is InChI=1S/C21H32N2O6S/c1-12-9-14(24)10-13(2)15(12)11-17(23-20(28)29-21(3,4)5)18(25)22-16(19(26)27)7-8-30-6/h9-10,16-17,24H,7-8,11H2,1-6H3,(H,22,25)(H,23,28)(H,26,27)/t16-,17+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 440.56 g/mol, XLogP of 2.77, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 12799295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).