methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate

C19H28N2O7 — CID 7072710

IUPACmethyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)[C@@H](C)O
InChIInChI=1S/C19H28N2O7/c1-11(22)15(17(25)27-5)21-16(24)14(20-18(26)28-19(2,3)4)10-12-6-8-13(23)9-7-12/h6-9,11,14-15,22-23H,10H2,1-5H3,(H,20,26)(H,21,24)/t11-,14-,15-/m1/s1
InChIKeyZFRKCKWJPNCPAA-KCPJHIHWSA-N
MW396.44 g/mol
LogP0.87
Rot. Bonds7

About methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate

methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate (PubChem CID 7072710) has the molecular formula C19H28N2O7 and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
PubChem CID7072710
Molecular FormulaC19H28N2O7
Molecular Weight396.44 g/mol
Exact Mass396.19
IUPAC Namemethyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)[C@@H](C)O
InChIInChI=1S/C19H28N2O7/c1-11(22)15(17(25)27-5)21-16(24)14(20-18(26)28-19(2,3)4)10-12-6-8-13(23)9-7-12/h6-9,11,14-15,22-23H,10H2,1-5H3,(H,20,26)(H,21,24)/t11-,14-,15-/m1/s1
InChIKeyZFRKCKWJPNCPAA-KCPJHIHWSA-N
XLogP0.87
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,3S)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 7032273
methyl (2R,3S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 124722994
methyl (2R,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanoate
CID 7073093
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
methyl 3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 3745904
methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 124836090
methyl (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanoate
CID 7073147
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
(2S,3S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 95476727
methyl (2R,3S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pent-4-enoate
CID 101023082
methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 7072729
methyl (2R,3R)-3-hydroxy-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 26952871

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
The IUPAC name of methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate (CID 7072710) is methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate.
What is the SMILES notation for methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
The canonical SMILES for methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate is COC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)[C@@H](C)O.
What is the InChIKey of methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
The InChIKey is ZFRKCKWJPNCPAA-KCPJHIHWSA-N. The full InChI is InChI=1S/C19H28N2O7/c1-11(22)15(17(25)27-5)21-16(24)14(20-18(26)28-19(2,3)4)10-12-6-8-13(23)9-7-12/h6-9,11,14-15,22-23H,10H2,1-5H3,(H,20,26)(H,21,24)/t11-,14-,15-/m1/s1.
What are the key properties of methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate has a molecular weight of 396.44 g/mol, XLogP of 0.87, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate is sourced from PubChem (CID 7072710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).