benzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate

C24H31N3O4 — CID 177219613

IUPACbenzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CCC[C@H]1C(O)c1ccccn1
InChIInChI=1S/C24H31N3O4/c1-17(2)21(23(29)31-16-18-10-5-4-6-11-18)26(3)24(30)27-15-9-13-20(27)22(28)19-12-7-8-14-25-19/h4-8,10-12,14,17,20-22,28H,9,13,15-16H2,1-3H3/t20-,21-,22?/m0/s1
InChIKeyRZSLJXSNDWTNFE-LGTSYYJHSA-N
MW425.53 g/mol
LogP3.40
Rot. Bonds7

About benzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate

benzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate (PubChem CID 177219613) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate
PubChem CID177219613
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CCC[C@H]1C(O)c1ccccn1
InChIInChI=1S/C24H31N3O4/c1-17(2)21(23(29)31-16-18-10-5-4-6-11-18)26(3)24(30)27-15-9-13-20(27)22(28)19-12-7-8-14-25-19/h4-8,10-12,14,17,20-22,28H,9,13,15-16H2,1-3H3/t20-,21-,22?/m0/s1
InChIKeyRZSLJXSNDWTNFE-LGTSYYJHSA-N
XLogP3.40
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate
CID 177219739
benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate
CID 177219826
benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate
CID 177220014
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate
CID 177219689
(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54428617
benzyl 2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate
CID 68745520
benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67947010
benzyl (2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate
CID 46217033
benzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate
CID 58649444
benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate
CID 143448377

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate (CID 177219613) is benzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate is CC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CCC[C@H]1C(O)c1ccccn1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate?
The InChIKey is RZSLJXSNDWTNFE-LGTSYYJHSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-17(2)21(23(29)31-16-18-10-5-4-6-11-18)26(3)24(30)27-15-9-13-20(27)22(28)19-12-7-8-14-25-19/h4-8,10-12,14,17,20-22,28H,9,13,15-16H2,1-3H3/t20-,21-,22?/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate?
benzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate has a molecular weight of 425.53 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 177219613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).