methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C13H22N2O4 — CID 175531737

IUPACmethyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)C(C[C@@H]1CCNC1=O)NC(=O)C(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-13(2,3)12(18)15-9(11(17)19-4)7-8-5-6-14-10(8)16/h8-9H,5-7H2,1-4H3,(H,14,16)(H,15,18)/t8-,9?/m0/s1
InChIKeyKYWSXJRGYHTARA-IENPIDJESA-N
MW270.33 g/mol
LogP0.22
Rot. Bonds4

About methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 175531737) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
PubChem CID175531737
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Namemethyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)C(C[C@@H]1CCNC1=O)NC(=O)C(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-13(2,3)12(18)15-9(11(17)19-4)7-8-5-6-14-10(8)16/h8-9H,5-7H2,1-4H3,(H,14,16)(H,15,18)/t8-,9?/m0/s1
InChIKeyKYWSXJRGYHTARA-IENPIDJESA-N
XLogP0.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
methyl (2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158532363
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 2-[(2-amino-3-cyclobutylpropanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175458281
methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166744807
methyl 2-[[3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458211
methyl (2S)-2-(2,3-dihydro-1H-isoindole-1-carbonylamino)-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175458039
tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171088226
tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate
CID 175458562
methyl (2S)-2-[[(2S)-2-[[2-[hydroxy(methyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166840505
methyl (2S)-2-[[tert-butyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175379759

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 175531737) is methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)C(C[C@@H]1CCNC1=O)NC(=O)C(C)(C)C.
What is the InChIKey of methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is KYWSXJRGYHTARA-IENPIDJESA-N. The full InChI is InChI=1S/C13H22N2O4/c1-13(2,3)12(18)15-9(11(17)19-4)7-8-5-6-14-10(8)16/h8-9H,5-7H2,1-4H3,(H,14,16)(H,15,18)/t8-,9?/m0/s1.
What are the key properties of methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 270.33 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 175531737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).