2-acetamido-3-(1H-indol-3-yl)propanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

C42H64N2O5 — CID 175261864

IUPAC2-acetamido-3-(1H-indol-3-yl)propanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C29H50O2.C13H14N2O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h20-22,30H,9-19H2,1-8H3;2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t21?,22?,29-;/m1./s1
InChIKeyJWQMGYHLTZUQFB-FIICNZCFSA-N
MW676.98 g/mol
LogP10.14
Rot. Bonds16

About 2-acetamido-3-(1H-indol-3-yl)propanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

2-acetamido-3-(1H-indol-3-yl)propanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (PubChem CID 175261864) has the molecular formula C42H64N2O5 and a molecular weight of 676.98 g/mol. Its IUPAC name is 2-acetamido-3-(1H-indol-3-yl)propanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2-acetamido-3-(1H-indol-3-yl)propanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
PubChem CID175261864
Molecular FormulaC42H64N2O5
Molecular Weight676.98 g/mol
Exact Mass676.48
IUPAC Name2-acetamido-3-(1H-indol-3-yl)propanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C29H50O2.C13H14N2O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h20-22,30H,9-19H2,1-8H3;2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t21?,22?,29-;/m1./s1
InChIKeyJWQMGYHLTZUQFB-FIICNZCFSA-N
XLogP10.14
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.98
LogP ≤ 510.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-acetamido-3-(1H-indol-3-yl)propanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol with MolForge

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Related Compounds

dodecanedioic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175067770
(E)-but-2-enedioic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 174773601
sulfuric acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175105897
2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol
CID 123549807
2-(4,8-dimethyldodecyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 20758468
6-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
CID 101082113
(2R)-5-[2-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]ethyl]-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 13343559
(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid;morpholine
CID 86738095
10-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)decyl-triphenylphosphanium iodide
CID 172681428
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 40552419
(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 146823201
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(1H-indol-3-yl)propanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The IUPAC name of 2-acetamido-3-(1H-indol-3-yl)propanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol (CID 175261864) is 2-acetamido-3-(1H-indol-3-yl)propanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2-acetamido-3-(1H-indol-3-yl)propanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2-acetamido-3-(1H-indol-3-yl)propanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of 2-acetamido-3-(1H-indol-3-yl)propanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
The InChIKey is JWQMGYHLTZUQFB-FIICNZCFSA-N. The full InChI is InChI=1S/C29H50O2.C13H14N2O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h20-22,30H,9-19H2,1-8H3;2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t21?,22?,29-;/m1./s1.
What are the key properties of 2-acetamido-3-(1H-indol-3-yl)propanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol?
2-acetamido-3-(1H-indol-3-yl)propanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol has a molecular weight of 676.98 g/mol, XLogP of 10.14, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(1H-indol-3-yl)propanoic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 175261864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).