[4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

C36H38N2O5 — CID 51341767

IUPAC[4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESCc1ccc(COc2ccc(COC(=O)[C@H](CCCCN)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C36H38N2O5/c1-25-13-15-26(16-14-25)22-41-28-19-17-27(18-20-28)23-42-35(39)34(12-6-7-21-37)38-36(40)43-24-33-31-10-4-2-8-29(31)30-9-3-5-11-32(30)33/h2-5,8-11,13-20,33-34H,6-7,12,21-24,37H2,1H3,(H,38,40)/t34-/m0/s1
InChIKeyJYVUZKTWMOSCCS-UMSFTDKQSA-N
MW578.71 g/mol
LogP6.65
Rot. Bonds13

About [4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

[4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (PubChem CID 51341767) has the molecular formula C36H38N2O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
PubChem CID51341767
Molecular FormulaC36H38N2O5
Molecular Weight578.71 g/mol
Exact Mass578.28
IUPAC Name[4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESCc1ccc(COc2ccc(COC(=O)[C@H](CCCCN)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C36H38N2O5/c1-25-13-15-26(16-14-25)22-41-28-19-17-27(18-20-28)23-42-35(39)34(12-6-7-21-37)38-36(40)43-24-33-31-10-4-2-8-29(31)30-9-3-5-11-32(30)33/h2-5,8-11,13-20,33-34H,6-7,12,21-24,37H2,1H3,(H,38,40)/t34-/m0/s1
InChIKeyJYVUZKTWMOSCCS-UMSFTDKQSA-N
XLogP6.65
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate with MolForge

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Related Compounds

benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 51341620
benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid
CID 160659828
6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid
CID 138114577
(4-methylphenyl)methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 176768941
(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 54084529
[4-[(4-methylphenyl)methoxy]phenyl]methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 51341738
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
(4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 23243405
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The IUPAC name of [4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (CID 51341767) is [4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for [4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The canonical SMILES for [4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is Cc1ccc(COc2ccc(COC(=O)[C@H](CCCCN)NC(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The InChIKey is JYVUZKTWMOSCCS-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H38N2O5/c1-25-13-15-26(16-14-25)22-41-28-19-17-27(18-20-28)23-42-35(39)34(12-6-7-21-37)38-36(40)43-24-33-31-10-4-2-8-29(31)30-9-3-5-11-32(30)33/h2-5,8-11,13-20,33-34H,6-7,12,21-24,37H2,1H3,(H,38,40)/t34-/m0/s1.
What are the key properties of [4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
[4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate has a molecular weight of 578.71 g/mol, XLogP of 6.65, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methoxy]phenyl]methyl (2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 51341767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).