2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid

C39H38N2O4 — CID 70962976

IUPAC2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid
SMILESCc1ccc(C(NCCC(NC(O)OCC2c3ccccc3-c3ccccc32)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H38N2O4/c1-27-20-22-30(23-21-27)39(28-12-4-2-5-13-28,29-14-6-3-7-15-29)40-25-24-36(37(42)43)41-38(44)45-26-35-33-18-10-8-16-31(33)32-17-9-11-19-34(32)35/h2-23,35-36,38,40-41,44H,24-26H2,1H3,(H,42,43)
InChIKeyIEWKYOLNQJBWMY-UHFFFAOYSA-N
MW598.74 g/mol
LogP6.41
Rot. Bonds13

About 2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid

2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid (PubChem CID 70962976) has the molecular formula C39H38N2O4 and a molecular weight of 598.74 g/mol. Its IUPAC name is 2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid
PubChem CID70962976
Molecular FormulaC39H38N2O4
Molecular Weight598.74 g/mol
Exact Mass598.28
IUPAC Name2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid
SMILESCc1ccc(C(NCCC(NC(O)OCC2c3ccccc3-c3ccccc32)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H38N2O4/c1-27-20-22-30(23-21-27)39(28-12-4-2-5-13-28,29-14-6-3-7-15-29)40-25-24-36(37(42)43)41-38(44)45-26-35-33-18-10-8-16-31(33)32-17-9-11-19-34(32)35/h2-23,35-36,38,40-41,44H,24-26H2,1H3,(H,42,43)
InChIKeyIEWKYOLNQJBWMY-UHFFFAOYSA-N
XLogP6.41
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-amino-4-[[(4-methylphenyl)-diphenylmethyl]amino]-1-oxobutan-2-yl]carbamate
CID 163342980
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(4-methylphenyl)-diphenylmethyl]amino]pentanoic acid
CID 46737310
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-6-[[(4-methylphenyl)-diphenylmethyl]amino]hexanoic acid
CID 177208083
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid
CID 11422318
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
CID 175894610
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CID 3536635
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]propanoic acid
CID 130470206
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
CID 163335637
(2S)-6-[[cyclohexa-1,3-dien-1-yl-(4-methoxyphenyl)-phenylmethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 123134718
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 51341278
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate
CID 59963061

Frequently Asked Questions

What is the IUPAC name of 2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid?
The IUPAC name of 2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid (CID 70962976) is 2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid.
What is the SMILES notation for 2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid?
The canonical SMILES for 2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid is Cc1ccc(C(NCCC(NC(O)OCC2c3ccccc3-c3ccccc32)C(=O)O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid?
The InChIKey is IEWKYOLNQJBWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2O4/c1-27-20-22-30(23-21-27)39(28-12-4-2-5-13-28,29-14-6-3-7-15-29)40-25-24-36(37(42)43)41-38(44)45-26-35-33-18-10-8-16-31(33)32-17-9-11-19-34(32)35/h2-23,35-36,38,40-41,44H,24-26H2,1H3,(H,42,43).
What are the key properties of 2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid?
2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid has a molecular weight of 598.74 g/mol, XLogP of 6.41, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9H-fluoren-9-ylmethoxy(hydroxy)methyl]amino]-4-[[(4-methylphenyl)-diphenylmethyl]amino]butanoic acid is sourced from PubChem (CID 70962976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).