(2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid

C15H19NO5 — CID 168661551

IUPAC(2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](Cc1ccccc1)N1CC(CO)CC1=O
InChIInChI=1S/C15H19NO5/c17-9-11-7-13(18)16(8-11)12(14(19)15(20)21)6-10-4-2-1-3-5-10/h1-5,11-12,14,17,19H,6-9H2,(H,20,21)/t11?,12-,14+/m1/s1
InChIKeyYNNPTJRFMBGZDS-AOUZGSJDSA-N
MW293.32 g/mol
LogP-0.12
Rot. Bonds6

About (2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid

(2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid (PubChem CID 168661551) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid
PubChem CID168661551
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](Cc1ccccc1)N1CC(CO)CC1=O
InChIInChI=1S/C15H19NO5/c17-9-11-7-13(18)16(8-11)12(14(19)15(20)21)6-10-4-2-1-3-5-10/h1-5,11-12,14,17,19H,6-9H2,(H,20,21)/t11?,12-,14+/m1/s1
InChIKeyYNNPTJRFMBGZDS-AOUZGSJDSA-N
XLogP-0.12
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid
CID 168503157
(2S)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-3-phenylmethoxypropanoic acid
CID 168661836
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
1-[fluoro(phenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 139653065
2-(2-fluorophenyl)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168661735
4-(bromomethyl)-1-(1-hydroxy-3-phenylpropan-2-yl)pyrrolidin-2-one
CID 168503437
2-cyclopentyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168661742
4-(hydroxymethyl)-1-(2,2,2-trifluoro-1-phenylethyl)pyrrolidin-2-one
CID 168661728
4-(azidomethyl)-1-(1-hydroxy-3-phenylpropan-2-yl)pyrrolidin-2-one
CID 168655705
4-(hydroxymethyl)-1-[(4-methylphenyl)-phenylmethyl]pyrrolidin-2-one
CID 168661723
2-(3-fluorophenyl)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168661738
4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid
CID 14129465

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid?
The IUPAC name of (2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid (CID 168661551) is (2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid.
What is the SMILES notation for (2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid?
The canonical SMILES for (2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid is O=C(O)[C@@H](O)[C@@H](Cc1ccccc1)N1CC(CO)CC1=O.
What is the InChIKey of (2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid?
The InChIKey is YNNPTJRFMBGZDS-AOUZGSJDSA-N. The full InChI is InChI=1S/C15H19NO5/c17-9-11-7-13(18)16(8-11)12(14(19)15(20)21)6-10-4-2-1-3-5-10/h1-5,11-12,14,17,19H,6-9H2,(H,20,21)/t11?,12-,14+/m1/s1.
What are the key properties of (2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid?
(2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid has a molecular weight of 293.32 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid is sourced from PubChem (CID 168661551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).