benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate

C21H29N3O6 — CID 23278389

IUPACbenzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C21H29N3O6/c1-21(2,3)30-20(28)23-12-17(25)24-11-7-10-16(24)19(27)22-13-18(26)29-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyALEQLWNQRLFMEP-UHFFFAOYSA-N
MW419.48 g/mol
LogP1.36
Rot. Bonds7

About benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate

benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate (PubChem CID 23278389) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
PubChem CID23278389
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Namebenzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C21H29N3O6/c1-21(2,3)30-20(28)23-12-17(25)24-11-7-10-16(24)19(27)22-13-18(26)29-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyALEQLWNQRLFMEP-UHFFFAOYSA-N
XLogP1.36
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 24803212
(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
CID 102087367
benzyl N-[2-[2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 138750839
benzyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 54077162
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
benzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 10695896
tert-butyl N-[(2S)-1-[[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 156649308
tert-butyl N-[2-[(2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 71407704
tert-butyl 2-oxo-2-[(2S)-2-(phenylmethoxycarbonylaminocarbamoyl)pyrrolidin-1-yl]acetate
CID 46211356
benzyl 2-[[1-(furan-2-carbonyl)piperidine-2-carbonyl]amino]acetate
CID 60552080
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate?
The IUPAC name of benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate (CID 23278389) is benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate?
The canonical SMILES for benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate is CC(C)(C)OC(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate?
The InChIKey is ALEQLWNQRLFMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-21(2,3)30-20(28)23-12-17(25)24-11-7-10-16(24)19(27)22-13-18(26)29-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate?
benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate has a molecular weight of 419.48 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate is sourced from PubChem (CID 23278389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).