[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate

C31H34N2O7S — CID 51341548

IUPAC[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate
SMILESCNC(=O)COc1ccc(COC(=O)[C@H](CCSC)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1
InChIInChI=1S/C31H34N2O7S/c1-32-29(34)19-38-21-13-12-20(28(16-21)37-2)17-39-30(35)27(14-15-41-3)33-31(36)40-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-13,16,26-27H,14-15,17-19H2,1-3H3,(H,32,34)(H,33,36)/t27-/m0/s1
InChIKeyIUNAMQNYUSZZLB-MHZLTWQESA-N
MW578.69 g/mol
LogP4.52
Rot. Bonds13

About [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate

[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate (PubChem CID 51341548) has the molecular formula C31H34N2O7S and a molecular weight of 578.69 g/mol. Its IUPAC name is [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate
PubChem CID51341548
Molecular FormulaC31H34N2O7S
Molecular Weight578.69 g/mol
Exact Mass578.21
IUPAC Name[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate
SMILESCNC(=O)COc1ccc(COC(=O)[C@H](CCSC)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1
InChIInChI=1S/C31H34N2O7S/c1-32-29(34)19-38-21-13-12-20(28(16-21)37-2)17-39-30(35)27(14-15-41-3)33-31(36)40-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-13,16,26-27H,14-15,17-19H2,1-3H3,(H,32,34)(H,33,36)/t27-/m0/s1
InChIKeyIUNAMQNYUSZZLB-MHZLTWQESA-N
XLogP4.52
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.69
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341472
[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 51341457
(2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 67334763
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 23249730
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 57188934
[2-methoxy-4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl 2-[4-[(2,4-dimethoxyphenyl)-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetate
CID 51341728
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid
CID 165448098
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(methylamino)-2-oxoethoxy]propanoic acid
CID 154928808
9H-fluoren-9-ylmethyl N-[(2S)-1-[[[4-[2-[bis(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]-(2,4-dimethoxyphenyl)methyl]amino]-1-oxopropan-2-yl]carbamate
CID 51341211
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 51341620
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoate
CID 66893735
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid
CID 155892361

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate (CID 51341548) is [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate is CNC(=O)COc1ccc(COC(=O)[C@H](CCSC)NC(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate?
The InChIKey is IUNAMQNYUSZZLB-MHZLTWQESA-N. The full InChI is InChI=1S/C31H34N2O7S/c1-32-29(34)19-38-21-13-12-20(28(16-21)37-2)17-39-30(35)27(14-15-41-3)33-31(36)40-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-13,16,26-27H,14-15,17-19H2,1-3H3,(H,32,34)(H,33,36)/t27-/m0/s1.
What are the key properties of [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate?
[2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate has a molecular weight of 578.69 g/mol, XLogP of 4.52, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 51341548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).