(2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid

C37H54N2O13 — CID 24824027

IUPAC(2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@@](C)(Cc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2)C(=O)O
InChIInChI=1S/C37H54N2O13/c1-35(2,3)52-34(43)39-36(4,5)32(40)38-37(6,33(41)42)26-27-11-12-30-31(25-27)51-24-20-47-16-15-45-18-22-49-29-10-8-7-9-28(29)48-21-17-44-13-14-46-19-23-50-30/h7-12,25H,13-24,26H2,1-6H3,(H,38,40)(H,39,43)(H,41,42)/t37-/m0/s1
InChIKeyHMMZOEHRSYHUME-QNGWXLTQSA-N
MW734.84 g/mol
LogP3.79
Rot. Bonds6

About (2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid

(2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid (PubChem CID 24824027) has the molecular formula C37H54N2O13 and a molecular weight of 734.84 g/mol. Its IUPAC name is (2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid
PubChem CID24824027
Molecular FormulaC37H54N2O13
Molecular Weight734.84 g/mol
Exact Mass734.36
IUPAC Name(2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@@](C)(Cc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2)C(=O)O
InChIInChI=1S/C37H54N2O13/c1-35(2,3)52-34(43)39-36(4,5)32(40)38-37(6,33(41)42)26-27-11-12-30-31(25-27)51-24-20-47-16-15-45-18-22-49-29-10-8-7-9-28(29)48-21-17-44-13-14-46-19-23-50-30/h7-12,25H,13-24,26H2,1-6H3,(H,38,40)(H,39,43)(H,41,42)/t37-/m0/s1
InChIKeyHMMZOEHRSYHUME-QNGWXLTQSA-N
XLogP3.79
TPSA178.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.84
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid with MolForge

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Related Compounds

methyl (2S)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 12048084
3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 171703053
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid
CID 75417912
3-(4-hydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22630288
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid
CID 59211815
methyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 24824303
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 82297406
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid
CID 59211891
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid
CID 82481446
tert-butyl N-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethyl)-N-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]carbamate
CID 132523270
14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene
CID 11491620
N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride
CID 68946003

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid?
The IUPAC name of (2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid (CID 24824027) is (2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid.
What is the SMILES notation for (2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid?
The canonical SMILES for (2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid is CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@@](C)(Cc1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2)C(=O)O.
What is the InChIKey of (2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid?
The InChIKey is HMMZOEHRSYHUME-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H54N2O13/c1-35(2,3)52-34(43)39-36(4,5)32(40)38-37(6,33(41)42)26-27-11-12-30-31(25-27)51-24-20-47-16-15-45-18-22-49-29-10-8-7-9-28(29)48-21-17-44-13-14-46-19-23-50-30/h7-12,25H,13-24,26H2,1-6H3,(H,38,40)(H,39,43)(H,41,42)/t37-/m0/s1.
What are the key properties of (2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid?
(2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid has a molecular weight of 734.84 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid is sourced from PubChem (CID 24824027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).