(2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid

C18H25N3O4 — CID 108800383

IUPAC(2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
SMILESCN(C)CCCN1CC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1=O
InChIInChI=1S/C18H25N3O4/c1-20(2)9-6-10-21-12-14(11-15(21)22)17(23)19-16(18(24)25)13-7-4-3-5-8-13/h3-5,7-8,14,16H,6,9-12H2,1-2H3,(H,19,23)(H,24,25)/t14?,16-/m0/s1
InChIKeyHUYDSTOGNPYJRT-WMCAAGNKSA-N
MW347.42 g/mol
LogP0.73
Rot. Bonds8

About (2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid

(2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid (PubChem CID 108800383) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
PubChem CID108800383
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
SMILESCN(C)CCCN1CC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1=O
InChIInChI=1S/C18H25N3O4/c1-20(2)9-6-10-21-12-14(11-15(21)22)17(23)19-16(18(24)25)13-7-4-3-5-8-13/h3-5,7-8,14,16H,6,9-12H2,1-2H3,(H,19,23)(H,24,25)/t14?,16-/m0/s1
InChIKeyHUYDSTOGNPYJRT-WMCAAGNKSA-N
XLogP0.73
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
CID 119372569
2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 108800194
N-(4-anilinophenyl)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 108787376
1-[3-(dimethylamino)propyl]-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 108787269
(3S)-N-benzhydryl-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398236
(3R)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 735293
1-[3-(dimethylamino)propyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 108787281
2-[[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
CID 119197288
N-[3-(dimethylamino)propyl]-5-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113185267
1-[3-(dimethylamino)propyl]-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 108787450
N-(2-acetylphenyl)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 108800377
(2S)-2-[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
CID 124701749

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid (CID 108800383) is (2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid is CN(C)CCCN1CC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1=O.
What is the InChIKey of (2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is HUYDSTOGNPYJRT-WMCAAGNKSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-20(2)9-6-10-21-12-14(11-15(21)22)17(23)19-16(18(24)25)13-7-4-3-5-8-13/h3-5,7-8,14,16H,6,9-12H2,1-2H3,(H,19,23)(H,24,25)/t14?,16-/m0/s1.
What are the key properties of (2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid?
(2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 347.42 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 108800383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).