(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid

C22H26N2O6 — CID 7188262

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
SMILESCC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H26N2O6/c1-14(2)19(24-22(29)30-13-16-6-4-3-5-7-16)20(26)23-18(21(27)28)12-15-8-10-17(25)11-9-15/h3-11,14,18-19,25H,12-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)/t18-,19+/m0/s1
InChIKeyYPLGNDYBRBVBCT-RBUKOAKNSA-N
MW414.46 g/mol
LogP2.46
Rot. Bonds9

About (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid (PubChem CID 7188262) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
PubChem CID7188262
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
SMILESCC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H26N2O6/c1-14(2)19(24-22(29)30-13-16-6-4-3-5-7-16)20(26)23-18(21(27)28)12-15-8-10-17(25)11-9-15/h3-11,14,18-19,25H,12-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)/t18-,19+/m0/s1
InChIKeyYPLGNDYBRBVBCT-RBUKOAKNSA-N
XLogP2.46
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70524923
benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71348774
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoic acid
CID 6992485
(2S)-2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 101112207
(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 90429841
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 45049943
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254364
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 44725016
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoic acid;morpholin-4-ylazanide
CID 131718981
(2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 118521129

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid (CID 7188262) is (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid is CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid?
The InChIKey is YPLGNDYBRBVBCT-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-14(2)19(24-22(29)30-13-16-6-4-3-5-7-16)20(26)23-18(21(27)28)12-15-8-10-17(25)11-9-15/h3-11,14,18-19,25H,12-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)/t18-,19+/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid has a molecular weight of 414.46 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid is sourced from PubChem (CID 7188262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).