benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate

C21H33N3O3 — CID 96554050

IUPACbenzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@@H]1CN(C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C21H33N3O3/c1-15(2)19(22)20(25)23-12-8-11-18(23)13-24(16(3)4)21(26)27-14-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19H,8,11-14,22H2,1-4H3/t18-,19+/m1/s1
InChIKeyLCOIWWBKCHWJAB-MOPGFXCFSA-N
MW375.51 g/mol
LogP3.01
Rot. Bonds7

About benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate

benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 96554050) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
PubChem CID96554050
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Namebenzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@@H]1CN(C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C21H33N3O3/c1-15(2)19(22)20(25)23-12-8-11-18(23)13-24(16(3)4)21(26)27-14-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19H,8,11-14,22H2,1-4H3/t18-,19+/m1/s1
InChIKeyLCOIWWBKCHWJAB-MOPGFXCFSA-N
XLogP3.01
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate
CID 66566828
benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 66566627
benzyl N-[[1-(2-amino-3-methylbutanoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 77144118
benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96554000
2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 77144167
benzyl N-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-ethylcarbamate
CID 66566751
benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552692
benzyl N-[[1-(2-aminopropanoyl)pyrrolidin-2-yl]methyl]-N-ethylcarbamate
CID 77144060
2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid
CID 66566911
benzyl (2R)-2-[[(2-aminoacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552631
benzyl 2-[[(2-chloroacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 66564747
benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate
CID 96552735

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate (CID 96554050) is benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate is CC(C)[C@H](N)C(=O)N1CCC[C@@H]1CN(C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is LCOIWWBKCHWJAB-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-15(2)19(22)20(25)23-12-8-11-18(23)13-24(16(3)4)21(26)27-14-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19H,8,11-14,22H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate?
benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 375.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 96554050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).