benzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate

C22H34N2O4 — CID 58649444

IUPACbenzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCc1ccccc1)N(C)C[C@@H]1CCCN1C(=O)[C@H](C)O
InChIInChI=1S/C22H34N2O4/c1-16(2)13-20(22(27)28-15-18-9-6-5-7-10-18)23(4)14-19-11-8-12-24(19)21(26)17(3)25/h5-7,9-10,16-17,19-20,25H,8,11-15H2,1-4H3/t17-,19-,20?/m0/s1
InChIKeyUOBACTBDZAZBEJ-CTCAENTCSA-N
MW390.52 g/mol
LogP2.45
Rot. Bonds9

About benzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate

benzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate (PubChem CID 58649444) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is benzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate
PubChem CID58649444
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Namebenzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCc1ccccc1)N(C)C[C@@H]1CCCN1C(=O)[C@H](C)O
InChIInChI=1S/C22H34N2O4/c1-16(2)13-20(22(27)28-15-18-9-6-5-7-10-18)23(4)14-19-11-8-12-24(19)21(26)17(3)25/h5-7,9-10,16-17,19-20,25H,8,11-15H2,1-4H3/t17-,19-,20?/m0/s1
InChIKeyUOBACTBDZAZBEJ-CTCAENTCSA-N
XLogP2.45
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate
CID 46217033
benzyl 2-[cyclopentylmethyl(methyl)amino]-4-methylpentanoate
CID 59978108
benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96554000
benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride
CID 158388388
benzyl N-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-ethylcarbamate
CID 66566751
benzyl N-[[1-(2-aminopropanoyl)pyrrolidin-2-yl]methyl]-N-ethylcarbamate
CID 77144060
benzyl 2-[ethyl(methyl)amino]-4-methylpentanoate
CID 142105808
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564868
benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 96554050
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate
CID 66566828

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate?
The IUPAC name of benzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate (CID 58649444) is benzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate.
What is the SMILES notation for benzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate?
The canonical SMILES for benzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate is CC(C)CC(C(=O)OCc1ccccc1)N(C)C[C@@H]1CCCN1C(=O)[C@H](C)O.
What is the InChIKey of benzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate?
The InChIKey is UOBACTBDZAZBEJ-CTCAENTCSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-16(2)13-20(22(27)28-15-18-9-6-5-7-10-18)23(4)14-19-11-8-12-24(19)21(26)17(3)25/h5-7,9-10,16-17,19-20,25H,8,11-15H2,1-4H3/t17-,19-,20?/m0/s1.
What are the key properties of benzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate?
benzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate has a molecular weight of 390.52 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate is sourced from PubChem (CID 58649444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).