(2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid

C20H29NO5 — CID 161095663

IUPAC(2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid
SMILESCC(C)(C)OC(=O)CC(C)(C)C(=O)N[C@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C20H29NO5/c1-19(2,3)26-16(22)13-20(4,5)18(25)21-15(17(23)24)12-11-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3,(H,21,25)(H,23,24)/t15-/m1/s1
InChIKeyUHTHWGCBDIWJNZ-OAHLLOKOSA-N
MW363.45 g/mol
LogP2.95
Rot. Bonds8

About (2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid

(2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid (PubChem CID 161095663) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is (2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid
PubChem CID161095663
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name(2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid
SMILESCC(C)(C)OC(=O)CC(C)(C)C(=O)N[C@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C20H29NO5/c1-19(2,3)26-16(22)13-20(4,5)18(25)21-15(17(23)24)12-11-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3,(H,21,25)(H,23,24)/t15-/m1/s1
InChIKeyUHTHWGCBDIWJNZ-OAHLLOKOSA-N
XLogP2.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid with MolForge

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Related Compounds

(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid
CID 103019335
(2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid
CID 135742479
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
(2S)-4-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]pentanoic acid
CID 15172723

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid (CID 161095663) is (2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid is CC(C)(C)OC(=O)CC(C)(C)C(=O)N[C@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is UHTHWGCBDIWJNZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29NO5/c1-19(2,3)26-16(22)13-20(4,5)18(25)21-15(17(23)24)12-11-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3,(H,21,25)(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid?
(2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 363.45 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 161095663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).