benzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate

C21H32N2O6 — CID 142090692

IUPACbenzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
SMILESCCCC(NC(=O)OC(C)(C)C)C(OC)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O6/c1-6-10-16(23-20(26)29-21(2,3)4)18(27-5)19(25)22-13-17(24)28-14-15-11-8-7-9-12-15/h7-9,11-12,16,18H,6,10,13-14H2,1-5H3,(H,22,25)(H,23,26)
InChIKeyWYUWDUMPOLWBLD-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.55
Rot. Bonds10

About benzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate

benzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate (PubChem CID 142090692) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is benzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
PubChem CID142090692
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Namebenzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
SMILESCCCC(NC(=O)OC(C)(C)C)C(OC)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C21H32N2O6/c1-6-10-16(23-20(26)29-21(2,3)4)18(27-5)19(25)22-13-17(24)28-14-15-11-8-7-9-12-15/h7-9,11-12,16,18H,6,10,13-14H2,1-5H3,(H,22,25)(H,23,26)
InChIKeyWYUWDUMPOLWBLD-UHFFFAOYSA-N
XLogP2.55
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
benzyl N-[(2R,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 118181204
benzyl 2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 131720212
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate
CID 139260871
tert-butyl 2-[[(2S)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate
CID 90850485
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
benzyl 2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 175827351
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174723428

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate (CID 142090692) is benzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate is CCCC(NC(=O)OC(C)(C)C)C(OC)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate?
The InChIKey is WYUWDUMPOLWBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-6-10-16(23-20(26)29-21(2,3)4)18(27-5)19(25)22-13-17(24)28-14-15-11-8-7-9-12-15/h7-9,11-12,16,18H,6,10,13-14H2,1-5H3,(H,22,25)(H,23,26).
What are the key properties of benzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate?
benzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate has a molecular weight of 408.50 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate is sourced from PubChem (CID 142090692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).