4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid

C25H31NO7 — CID 70010416

IUPAC4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid
SMILESCOc1ccc(CCC(C)(OC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(=O)O)cc1
InChIInChI=1S/C25H31NO7/c1-17(2)21(26-24(30)32-16-19-8-6-5-7-9-19)22(27)33-25(3,23(28)29)15-14-18-10-12-20(31-4)13-11-18/h5-13,17,21H,14-16H2,1-4H3,(H,26,30)(H,28,29)/t21-,25?/m0/s1
InChIKeyRRTQZCCJZNOKOG-BWDMCYIDSA-N
MW457.52 g/mol
LogP3.97
Rot. Bonds11

About 4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid

4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid (PubChem CID 70010416) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid
PubChem CID70010416
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid
SMILESCOc1ccc(CCC(C)(OC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(=O)O)cc1
InChIInChI=1S/C25H31NO7/c1-17(2)21(26-24(30)32-16-19-8-6-5-7-9-19)22(27)33-25(3,23(28)29)15-14-18-10-12-20(31-4)13-11-18/h5-13,17,21H,14-16H2,1-4H3,(H,26,30)(H,28,29)/t21-,25?/m0/s1
InChIKeyRRTQZCCJZNOKOG-BWDMCYIDSA-N
XLogP3.97
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid with MolForge

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Related Compounds

tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
(4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate
CID 23387549
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 10816867
(2-carboxyoxy-2-methylpropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931595
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
(2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid;(2R,3S)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159273376
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 68973009
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
CID 21219327
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid?
The IUPAC name of 4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid (CID 70010416) is 4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid?
The canonical SMILES for 4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid is COc1ccc(CCC(C)(OC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(=O)O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid?
The InChIKey is RRTQZCCJZNOKOG-BWDMCYIDSA-N. The full InChI is InChI=1S/C25H31NO7/c1-17(2)21(26-24(30)32-16-19-8-6-5-7-9-19)22(27)33-25(3,23(28)29)15-14-18-10-12-20(31-4)13-11-18/h5-13,17,21H,14-16H2,1-4H3,(H,26,30)(H,28,29)/t21-,25?/m0/s1.
What are the key properties of 4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid?
4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid has a molecular weight of 457.52 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid is sourced from PubChem (CID 70010416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).