(2S)-3-methoxy-2-methyl-3-phenyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid

C18H26N2O4 — CID 175742413

IUPAC(2S)-3-methoxy-2-methyl-3-phenyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid
SMILESCOC(c1ccccc1)[C@](C)(NC(=O)C(C)N1CCCC1)C(=O)O
InChIInChI=1S/C18H26N2O4/c1-13(20-11-7-8-12-20)16(21)19-18(2,17(22)23)15(24-3)14-9-5-4-6-10-14/h4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,19,21)(H,22,23)/t13?,15?,18-/m0/s1
InChIKeyNZUMQARIDLEPED-RWKZGTHUSA-N
MW334.42 g/mol
LogP1.82
Rot. Bonds7

About (2S)-3-methoxy-2-methyl-3-phenyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid

(2S)-3-methoxy-2-methyl-3-phenyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid (PubChem CID 175742413) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (2S)-3-methoxy-2-methyl-3-phenyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-methoxy-2-methyl-3-phenyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid
PubChem CID175742413
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(2S)-3-methoxy-2-methyl-3-phenyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid
SMILESCOC(c1ccccc1)[C@](C)(NC(=O)C(C)N1CCCC1)C(=O)O
InChIInChI=1S/C18H26N2O4/c1-13(20-11-7-8-12-20)16(21)19-18(2,17(22)23)15(24-3)14-9-5-4-6-10-14/h4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,19,21)(H,22,23)/t13?,15?,18-/m0/s1
InChIKeyNZUMQARIDLEPED-RWKZGTHUSA-N
XLogP1.82
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-phenyl-2-piperidin-1-ylpropanamide
CID 4788909
N-(2-amino-2-phenylethyl)-2-(azepan-1-yl)propanamide
CID 119527892
(2S)-2-(4-benzhydrylpiperazin-1-yl)-N-(tert-butylcarbamoyl)propanamide
CID 9275115
2-(4-benzoylpiperidin-1-yl)-N-tert-butylpropanamide
CID 18144798
methyl 2-phenyl-2-piperidin-1-ylacetate
CID 12957460
N-tert-butyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 17445171
N-(benzhydrylideneamino)-2-pyrrolidin-1-ylpropanamide
CID 3641131
2-(azepan-1-yl)-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 86918659
4-methoxy-3,3-dimethyl-4-phenylbutan-2-one
CID 10420523
(1R)-3,3-dimethyl-1-phenyl-1-pyrrolidin-1-ylbutan-2-one
CID 59470882
methyl (3R)-3-[[(2S)-2-phenyl-2-pyrrolidin-1-ylacetyl]amino]butanoate
CID 95967811
(2S)-N-tert-butyl-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
CID 9432613

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methoxy-2-methyl-3-phenyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid?
The IUPAC name of (2S)-3-methoxy-2-methyl-3-phenyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid (CID 175742413) is (2S)-3-methoxy-2-methyl-3-phenyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-methoxy-2-methyl-3-phenyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-methoxy-2-methyl-3-phenyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid is COC(c1ccccc1)[C@](C)(NC(=O)C(C)N1CCCC1)C(=O)O.
What is the InChIKey of (2S)-3-methoxy-2-methyl-3-phenyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid?
The InChIKey is NZUMQARIDLEPED-RWKZGTHUSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13(20-11-7-8-12-20)16(21)19-18(2,17(22)23)15(24-3)14-9-5-4-6-10-14/h4-6,9-10,13,15H,7-8,11-12H2,1-3H3,(H,19,21)(H,22,23)/t13?,15?,18-/m0/s1.
What are the key properties of (2S)-3-methoxy-2-methyl-3-phenyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid?
(2S)-3-methoxy-2-methyl-3-phenyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methoxy-2-methyl-3-phenyl-2-(2-pyrrolidin-1-ylpropanoylamino)propanoic acid is sourced from PubChem (CID 175742413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).