methyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate

C19H26N2O4 — CID 56794232

IUPACmethyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cccc(CN2CCCC2=O)c1)C(C)(C)C
InChIInChI=1S/C19H26N2O4/c1-19(2,3)16(18(24)25-4)20-17(23)14-8-5-7-13(11-14)12-21-10-6-9-15(21)22/h5,7-8,11,16H,6,9-10,12H2,1-4H3,(H,20,23)/t16-/m1/s1
InChIKeyMRFMBWDOYKOLAW-MRXNPFEDSA-N
MW346.43 g/mol
LogP2.13
Rot. Bonds5

About methyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate

methyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate (PubChem CID 56794232) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate
PubChem CID56794232
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namemethyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cccc(CN2CCCC2=O)c1)C(C)(C)C
InChIInChI=1S/C19H26N2O4/c1-19(2,3)16(18(24)25-4)20-17(23)14-8-5-7-13(11-14)12-21-10-6-9-15(21)22/h5,7-8,11,16H,6,9-10,12H2,1-4H3,(H,20,23)/t16-/m1/s1
InChIKeyMRFMBWDOYKOLAW-MRXNPFEDSA-N
XLogP2.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 45339810
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9264414
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9478642
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9162465
N-(2-benzamidoethyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 38231106
N-[1-(3,4-diethoxyphenyl)ethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55407060
N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55750325
N-cyclopentyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9209303
methyl 2-[[4-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]benzoyl]amino]acetate
CID 37007748
N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 94815501
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9258728
3-(4-fluorophenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]propanoic acid
CID 45338450

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate (CID 56794232) is methyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)c1cccc(CN2CCCC2=O)c1)C(C)(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate?
The InChIKey is MRFMBWDOYKOLAW-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,3)16(18(24)25-4)20-17(23)14-8-5-7-13(11-14)12-21-10-6-9-15(21)22/h5,7-8,11,16H,6,9-10,12H2,1-4H3,(H,20,23)/t16-/m1/s1.
What are the key properties of methyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate?
methyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate has a molecular weight of 346.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]butanoate is sourced from PubChem (CID 56794232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).