(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid

C26H33NO6 — CID 163831748

IUPAC(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid
SMILESCN(C(=O)[C@H](COC(C)(C)C)CC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H33NO6/c1-26(2,3)33-18-21(16-23(28)32-17-20-13-9-6-10-14-20)24(29)27(4)22(25(30)31)15-19-11-7-5-8-12-19/h5-14,21-22H,15-18H2,1-4H3,(H,30,31)/t21-,22-/m0/s1
InChIKeyZSRQDTNIBKXPRG-VXKWHMMOSA-N
MW455.55 g/mol
LogP3.71
Rot. Bonds11

About (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 163831748) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid
PubChem CID163831748
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid
SMILESCN(C(=O)[C@H](COC(C)(C)C)CC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H33NO6/c1-26(2,3)33-18-21(16-23(28)32-17-20-13-9-6-10-14-20)24(29)27(4)22(25(30)31)15-19-11-7-5-8-12-19/h5-14,21-22H,15-18H2,1-4H3,(H,30,31)/t21-,22-/m0/s1
InChIKeyZSRQDTNIBKXPRG-VXKWHMMOSA-N
XLogP3.71
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
CID 22807550
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
benzyl 3-acetyl-5-oxohexanoate
CID 90944680
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid
CID 138741230
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
2-[2-aminoethyl(phenylmethoxycarbonyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 175532649
(2R)-2-[[(2S)-1-methoxy-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 172826441
[ditert-butyl(2-methylpropyl)silyl] (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 158044979
3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 156691133
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid (CID 163831748) is (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid is CN(C(=O)[C@H](COC(C)(C)C)CC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZSRQDTNIBKXPRG-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H33NO6/c1-26(2,3)33-18-21(16-23(28)32-17-20-13-9-6-10-14-20)24(29)27(4)22(25(30)31)15-19-11-7-5-8-12-19/h5-14,21-22H,15-18H2,1-4H3,(H,30,31)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 455.55 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 163831748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).