benzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C22H34N2O6 — CID 141390250

IUPACbenzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC[C@H]1CC[C@H](O)N(C[C@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)[C@H]1O
InChIInChI=1S/C22H34N2O6/c1-15-10-11-18(25)24(20(15)27)13-17(23-21(28)30-22(2,3)4)12-19(26)29-14-16-8-6-5-7-9-16/h5-9,15,17-18,20,25,27H,10-14H2,1-4H3,(H,23,28)/t15-,17-,18-,20-/m0/s1
InChIKeyPKKNWLHRBCETPI-CAIZAGQASA-N
MW422.52 g/mol
LogP2.38
Rot. Bonds7

About benzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 141390250) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is benzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID141390250
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Namebenzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESC[C@H]1CC[C@H](O)N(C[C@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)[C@H]1O
InChIInChI=1S/C22H34N2O6/c1-15-10-11-18(25)24(20(15)27)13-17(23-21(28)30-22(2,3)4)12-19(26)29-14-16-8-6-5-7-9-16/h5-9,15,17-18,20,25,27H,10-14H2,1-4H3,(H,23,28)/t15-,17-,18-,20-/m0/s1
InChIKeyPKKNWLHRBCETPI-CAIZAGQASA-N
XLogP2.38
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68515882
methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium
CID 86641208
benzyl (3S)-4-(2-hydroxypropylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66969578
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
4-[[(2-methylpropan-2-yl)oxycarbonyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]amino]amino]methyl]piperidine-1-carboxylic acid
CID 67122790
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757
2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 140843249
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of benzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 141390250) is benzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for benzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for benzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is C[C@H]1CC[C@H](O)N(C[C@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)[C@H]1O.
What is the InChIKey of benzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is PKKNWLHRBCETPI-CAIZAGQASA-N. The full InChI is InChI=1S/C22H34N2O6/c1-15-10-11-18(25)24(20(15)27)13-17(23-21(28)30-22(2,3)4)12-19(26)29-14-16-8-6-5-7-9-16/h5-9,15,17-18,20,25,27H,10-14H2,1-4H3,(H,23,28)/t15-,17-,18-,20-/m0/s1.
What are the key properties of benzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
benzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 422.52 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 141390250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).