(2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid

C21H31N3O7 — CID 70573239

IUPAC(2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid
SMILESCCC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C21H31N3O7/c1-6-15(17(26)22-12(2)19(28)29)23-18(27)16(24-20(30)31-21(3,4)5)11-13-7-9-14(25)10-8-13/h7-10,12,15-16,25H,6,11H2,1-5H3,(H,22,26)(H,23,27)(H,24,30)(H,28,29)/t12-,15?,16+/m1/s1
InChIKeyQXASILJHWFBNCL-TYVLWQRCSA-N
MW437.49 g/mol
LogP1.31
Rot. Bonds9

About (2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid

(2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid (PubChem CID 70573239) has the molecular formula C21H31N3O7 and a molecular weight of 437.49 g/mol. Its IUPAC name is (2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid
PubChem CID70573239
Molecular FormulaC21H31N3O7
Molecular Weight437.49 g/mol
Exact Mass437.22
IUPAC Name(2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid
SMILESCCC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C21H31N3O7/c1-6-15(17(26)22-12(2)19(28)29)23-18(27)16(24-20(30)31-21(3,4)5)11-13-7-9-14(25)10-8-13/h7-10,12,15-16,25H,6,11H2,1-5H3,(H,22,26)(H,23,27)(H,24,30)(H,28,29)/t12-,15?,16+/m1/s1
InChIKeyQXASILJHWFBNCL-TYVLWQRCSA-N
XLogP1.31
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
(2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 10324753
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
(2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 118521129
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 23195525
(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 (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 7072710
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 10093280
(2R)-2-[2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 68654328
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18295760

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid (CID 70573239) is (2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid is CCC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid?
The InChIKey is QXASILJHWFBNCL-TYVLWQRCSA-N. The full InChI is InChI=1S/C21H31N3O7/c1-6-15(17(26)22-12(2)19(28)29)23-18(27)16(24-20(30)31-21(3,4)5)11-13-7-9-14(25)10-8-13/h7-10,12,15-16,25H,6,11H2,1-5H3,(H,22,26)(H,23,27)(H,24,30)(H,28,29)/t12-,15?,16+/m1/s1.
What are the key properties of (2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid?
(2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid has a molecular weight of 437.49 g/mol, XLogP of 1.31, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid is sourced from PubChem (CID 70573239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).