[4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate

C22H34N4O5 — CID 90830011

IUPAC[4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
SMILESCNCC(=O)N[C@@H](Cc1ccc(OC(=O)N2CCN(C)CC2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N4O5/c1-22(2,3)31-20(28)18(24-19(27)15-23-4)14-16-6-8-17(9-7-16)30-21(29)26-12-10-25(5)11-13-26/h6-9,18,23H,10-15H2,1-5H3,(H,24,27)/t18-/m0/s1
InChIKeyWDNRUUVUDSTFFL-SFHVURJKSA-N
MW434.54 g/mol
LogP1.02
Rot. Bonds7

About [4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate

[4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate (PubChem CID 90830011) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is [4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
PubChem CID90830011
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Name[4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
SMILESCNCC(=O)N[C@@H](Cc1ccc(OC(=O)N2CCN(C)CC2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N4O5/c1-22(2,3)31-20(28)18(24-19(27)15-23-4)14-16-6-8-17(9-7-16)30-21(29)26-12-10-25(5)11-13-26/h6-9,18,23H,10-15H2,1-5H3,(H,24,27)/t18-/m0/s1
InChIKeyWDNRUUVUDSTFFL-SFHVURJKSA-N
XLogP1.02
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-(methylamino)acetyl]amino]propanoate
CID 91410216
[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-acetylpiperazine-1-carboxylate
CID 142677574
[4-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperidine-1-carboxylate
CID 139930508
tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate
CID 154618085
[4-[(2S)-2-amino-3-cyclopentyloxy-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 142677588
tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid
CID 70445877
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082
tert-butyl 4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 14723522
[4-[(2S)-3-cyclopentyloxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate
CID 10349008
(2S)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(piperazine-1-carbonyloxy)phenyl]propanoic acid
CID 88999211
tert-butyl 4-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355763

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate (CID 90830011) is [4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate is CNCC(=O)N[C@@H](Cc1ccc(OC(=O)N2CCN(C)CC2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of [4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate?
The InChIKey is WDNRUUVUDSTFFL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H34N4O5/c1-22(2,3)31-20(28)18(24-19(27)15-23-4)14-16-6-8-17(9-7-16)30-21(29)26-12-10-25(5)11-13-26/h6-9,18,23H,10-15H2,1-5H3,(H,24,27)/t18-/m0/s1.
What are the key properties of [4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate?
[4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[2-(methylamino)acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90830011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).