methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate

C19H25N3O4 — CID 162479022

IUPACmethyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1NCC[C@@H]1c1ccccc1
InChIInChI=1S/C19H25N3O4/c1-26-19(25)15(11-13-7-9-21-17(13)23)22-18(24)16-14(8-10-20-16)12-5-3-2-4-6-12/h2-6,13-16,20H,7-11H2,1H3,(H,21,23)(H,22,24)/t13-,14+,15-,16-/m0/s1
InChIKeyMSOPAHISQFQXPD-FZKCQIBNSA-N
MW359.43 g/mol
LogP0.32
Rot. Bonds6

About methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate

methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 162479022) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate
PubChem CID162479022
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Namemethyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1NCC[C@@H]1c1ccccc1
InChIInChI=1S/C19H25N3O4/c1-26-19(25)15(11-13-7-9-21-17(13)23)22-18(24)16-14(8-10-20-16)12-5-3-2-4-6-12/h2-6,13-16,20H,7-11H2,1H3,(H,21,23)(H,22,24)/t13-,14+,15-,16-/m0/s1
InChIKeyMSOPAHISQFQXPD-FZKCQIBNSA-N
XLogP0.32
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175458039
methyl (2S)-3-(2-oxopyrrolidin-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90368623
methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175531737
methyl (2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158532363
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(3-phenylpropanoylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 164532081
methyl 3-phenylpyrrolidine-2-carboxylate
CID 18663579
methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate
CID 167455829
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
methyl (2S)-2-[[tert-butyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175379759
methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;hydrochloride
CID 162478934
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 90368691
methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156883480

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate (CID 162479022) is methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1NCC[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is MSOPAHISQFQXPD-FZKCQIBNSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-26-19(25)15(11-13-7-9-21-17(13)23)22-18(24)16-14(8-10-20-16)12-5-3-2-4-6-12/h2-6,13-16,20H,7-11H2,1H3,(H,21,23)(H,22,24)/t13-,14+,15-,16-/m0/s1.
What are the key properties of methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate?
methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 359.43 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,3R)-3-phenylpyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 162479022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).