(3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C26H34N2O6 — CID 87756096

IUPAC(3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)c1ccc(C)cc1O
InChIInChI=1S/C26H34N2O6/c1-17-10-11-19(22(29)14-17)26(2,3)12-13-27-20(16-23(30)31)24(32)28-21(25(33)34-4)15-18-8-6-5-7-9-18/h5-11,14,20-21,27,29H,12-13,15-16H2,1-4H3,(H,28,32)(H,30,31)/t20-,21-/m0/s1
InChIKeyQOIDBQQZEMWLCV-SFTDATJTSA-N
MW470.57 g/mol
LogP2.70
Rot. Bonds12

About (3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 87756096) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is (3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID87756096
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name(3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)c1ccc(C)cc1O
InChIInChI=1S/C26H34N2O6/c1-17-10-11-19(22(29)14-17)26(2,3)12-13-27-20(16-23(30)31)24(32)28-21(25(33)34-4)15-18-8-6-5-7-9-18/h5-11,14,20-21,27,29H,12-13,15-16H2,1-4H3,(H,28,32)(H,30,31)/t20-,21-/m0/s1
InChIKeyQOIDBQQZEMWLCV-SFTDATJTSA-N
XLogP2.70
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 20576122
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
(3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11213284
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 54198751
(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid
CID 139923040
(3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 101199390
(3S)-3-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;methane
CID 157478756
(3S)-3-[3-(3-hydroxy-4-methoxyphenyl)pentylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 174801081
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 87756096) is (3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)c1ccc(C)cc1O.
What is the InChIKey of (3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is QOIDBQQZEMWLCV-SFTDATJTSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-17-10-11-19(22(29)14-17)26(2,3)12-13-27-20(16-23(30)31)24(32)28-21(25(33)34-4)15-18-8-6-5-7-9-18/h5-11,14,20-21,27,29H,12-13,15-16H2,1-4H3,(H,28,32)(H,30,31)/t20-,21-/m0/s1.
What are the key properties of (3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 470.57 g/mol, XLogP of 2.70, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87756096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).