methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate

C31H35N3O8 — CID 124836090

IUPACmethyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@H](C)O
InChIInChI=1S/C31H35N3O8/c1-20(35)27(30(39)41-2)34-29(38)25(18-22-13-15-24(36)16-14-22)32-28(37)26(17-21-9-5-3-6-10-21)33-31(40)42-19-23-11-7-4-8-12-23/h3-16,20,25-27,35-36H,17-19H2,1-2H3,(H,32,37)(H,33,40)(H,34,38)/t20-,25-,26+,27+/m0/s1
InChIKeyLZGFTUHZKYUTCB-MPKDPQEWSA-N
MW577.63 g/mol
LogP2.00
Rot. Bonds13

About methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate

methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate (PubChem CID 124836090) has the molecular formula C31H35N3O8 and a molecular weight of 577.63 g/mol. Its IUPAC name is methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
PubChem CID124836090
Molecular FormulaC31H35N3O8
Molecular Weight577.63 g/mol
Exact Mass577.24
IUPAC Namemethyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@H](C)O
InChIInChI=1S/C31H35N3O8/c1-20(35)27(30(39)41-2)34-29(38)25(18-22-13-15-24(36)16-14-22)32-28(37)26(17-21-9-5-3-6-10-21)33-31(40)42-19-23-11-7-4-8-12-23/h3-16,20,25-27,35-36H,17-19H2,1-2H3,(H,32,37)(H,33,40)(H,34,38)/t20-,25-,26+,27+/m0/s1
InChIKeyLZGFTUHZKYUTCB-MPKDPQEWSA-N
XLogP2.00
TPSA163.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 3745904
methyl (2S)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoate
CID 45049892
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
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
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoic acid
CID 6992485
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 86308261
(2R)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 45049858
methyl (2S,3S)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 7032273
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate?
The IUPAC name of methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate (CID 124836090) is methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate.
What is the SMILES notation for methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate?
The canonical SMILES for methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate is COC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@H](C)O.
What is the InChIKey of methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate?
The InChIKey is LZGFTUHZKYUTCB-MPKDPQEWSA-N. The full InChI is InChI=1S/C31H35N3O8/c1-20(35)27(30(39)41-2)34-29(38)25(18-22-13-15-24(36)16-14-22)32-28(37)26(17-21-9-5-3-6-10-21)33-31(40)42-19-23-11-7-4-8-12-23/h3-16,20,25-27,35-36H,17-19H2,1-2H3,(H,32,37)(H,33,40)(H,34,38)/t20-,25-,26+,27+/m0/s1.
What are the key properties of methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate?
methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate has a molecular weight of 577.63 g/mol, XLogP of 2.00, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate is sourced from PubChem (CID 124836090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).