(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate

C22H25N2O6- — CID 86308261

IUPAC(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C22H26N2O6/c1-14(2)19(21(27)28)24-20(26)18(12-15-8-10-17(25)11-9-15)23-22(29)30-13-16-6-4-3-5-7-16/h3-11,14,18-19,25H,12-13H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)/p-1/t18-,19+/m1/s1
InChIKeyUQGCYZMRZVUJAC-MOPGFXCFSA-M
MW413.45 g/mol
LogP1.12
Rot. Bonds9

About (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate

(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate (PubChem CID 86308261) has the molecular formula C22H25N2O6- and a molecular weight of 413.45 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
PubChem CID86308261
Molecular FormulaC22H25N2O6-
Molecular Weight413.45 g/mol
Exact Mass413.17
IUPAC Name(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C22H26N2O6/c1-14(2)19(21(27)28)24-20(26)18(12-15-8-10-17(25)11-9-15)23-22(29)30-13-16-6-4-3-5-7-16/h3-11,14,18-19,25H,12-13H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)/p-1/t18-,19+/m1/s1
InChIKeyUQGCYZMRZVUJAC-MOPGFXCFSA-M
XLogP1.12
TPSA127.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoic acid
CID 6992485
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
(2R)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 45049858
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 (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 124836090
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate (CID 86308261) is (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate?
The InChIKey is UQGCYZMRZVUJAC-MOPGFXCFSA-M. The full InChI is InChI=1S/C22H26N2O6/c1-14(2)19(21(27)28)24-20(26)18(12-15-8-10-17(25)11-9-15)23-22(29)30-13-16-6-4-3-5-7-16/h3-11,14,18-19,25H,12-13H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)/p-1/t18-,19+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate?
(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate has a molecular weight of 413.45 g/mol, XLogP of 1.12, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 86308261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).