(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid

C22H27NO6 — CID 51357665

IUPAC(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)[C@@H](O)C(=O)O
InChIInChI=1S/C22H27NO6/c1-22(2,3)29-21(27)23-18(19(24)20(25)26)13-15-9-11-17(12-10-15)28-14-16-7-5-4-6-8-16/h4-12,18-19,24H,13-14H2,1-3H3,(H,23,27)(H,25,26)/t18-,19-/m1/s1
InChIKeyFOILDUBKPPOKPH-RTBURBONSA-N
MW401.46 g/mol
LogP3.15
Rot. Bonds8

About (2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid

(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid (PubChem CID 51357665) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is (2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
PubChem CID51357665
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)[C@@H](O)C(=O)O
InChIInChI=1S/C22H27NO6/c1-22(2,3)29-21(27)23-18(19(24)20(25)26)13-15-9-11-17(12-10-15)28-14-16-7-5-4-6-8-16/h4-12,18-19,24H,13-14H2,1-3H3,(H,23,27)(H,25,26)/t18-,19-/m1/s1
InChIKeyFOILDUBKPPOKPH-RTBURBONSA-N
XLogP3.15
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699
(2S,3R)-4-(4-chlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172569374
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid
CID 19037389
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 69415648
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
(4S)-2-dimethylsilyloxy-5,5-dimethyl-4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
CID 173251083

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid?
The IUPAC name of (2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid (CID 51357665) is (2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid.
What is the SMILES notation for (2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid?
The canonical SMILES for (2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid is CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid?
The InChIKey is FOILDUBKPPOKPH-RTBURBONSA-N. The full InChI is InChI=1S/C22H27NO6/c1-22(2,3)29-21(27)23-18(19(24)20(25)26)13-15-9-11-17(12-10-15)28-14-16-7-5-4-6-8-16/h4-12,18-19,24H,13-14H2,1-3H3,(H,23,27)(H,25,26)/t18-,19-/m1/s1.
What are the key properties of (2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid?
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid has a molecular weight of 401.46 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid is sourced from PubChem (CID 51357665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).