(2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

C29H30N2O7 — CID 67334763

IUPAC(2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
SMILESCOc1ccc(COC(=O)[C@H](CCC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1
InChIInChI=1S/C29H30N2O7/c1-35-19-12-11-18(26(15-19)36-2)16-37-28(33)25(13-14-27(30)32)31-29(34)38-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-12,15,24-25H,13-14,16-17H2,1-2H3,(H2,30,32)(H,31,34)/t25-/m0/s1
InChIKeyYJXLIKBZNQNZCA-VWLOTQADSA-N
MW518.57 g/mol
LogP3.92
Rot. Bonds11

About (2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

(2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (PubChem CID 67334763) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
PubChem CID67334763
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC Name(2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
SMILESCOc1ccc(COC(=O)[C@H](CCC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1
InChIInChI=1S/C29H30N2O7/c1-35-19-12-11-18(26(15-19)36-2)16-37-28(33)25(13-14-27(30)32)31-29(34)38-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-12,15,24-25H,13-14,16-17H2,1-2H3,(H2,30,32)(H,31,34)/t25-/m0/s1
InChIKeyYJXLIKBZNQNZCA-VWLOTQADSA-N
XLogP3.92
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 51341548
(4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 23243405
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 57188934
[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341472
9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-fluoro-1,5-dioxopentan-2-yl]carbamate
CID 10959610
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 51341620
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
CID 170882373
2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid
CID 127255452
3-(2,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 171703060
[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 51341457
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The IUPAC name of (2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate (CID 67334763) is (2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate.
What is the SMILES notation for (2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The canonical SMILES for (2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is COc1ccc(COC(=O)[C@H](CCC(N)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
The InChIKey is YJXLIKBZNQNZCA-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-35-19-12-11-18(26(15-19)36-2)16-37-28(33)25(13-14-27(30)32)31-29(34)38-17-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-12,15,24-25H,13-14,16-17H2,1-2H3,(H2,30,32)(H,31,34)/t25-/m0/s1.
What are the key properties of (2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate?
(2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate has a molecular weight of 518.57 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate is sourced from PubChem (CID 67334763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).