(2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide

C16H22N2O5 — CID 139145126

IUPAC(2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC[C@@H](C(N)=O)N1CCCC1=O.O=C(O)[C@@H](O)c1ccccc1
InChIInChI=1S/C8H14N2O2.C8H8O3/c1-2-6(8(9)12)10-5-3-4-7(10)11;9-7(8(10)11)6-4-2-1-3-5-6/h6H,2-5H2,1H3,(H2,9,12);1-5,7,9H,(H,10,11)/t6-;7-/m00/s1
InChIKeyDKBIQGQVTYATBU-NMNGKWJYSA-N
MW322.36 g/mol
LogP0.68
Rot. Bonds5

About (2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide

(2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide (PubChem CID 139145126) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide
PubChem CID139145126
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC[C@@H](C(N)=O)N1CCCC1=O.O=C(O)[C@@H](O)c1ccccc1
InChIInChI=1S/C8H14N2O2.C8H8O3/c1-2-6(8(9)12)10-5-3-4-7(10)11;9-7(8(10)11)6-4-2-1-3-5-6/h6H,2-5H2,1H3,(H2,9,12);1-5,7,9H,(H,10,11)/t6-;7-/m00/s1
InChIKeyDKBIQGQVTYATBU-NMNGKWJYSA-N
XLogP0.68
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-oxopyrrolidin-1-yl)butanoic acid;(1S)-1-phenylethanamine
CID 162152790
2-(2-oxopyrrolidin-1-yl)butanamide;propane
CID 154648377
methyl (2S)-2-(2-oxopyrrolidin-1-yl)butanoate;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide;(2R)-2-(2-oxopyrrolidin-1-yl)butanamide;(2S)-2-(2-oxopyrrolidin-1-yl)butanoic acid
CID 161428490
(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 68508171
2-(3,4-dihydro-2H-quinolin-1-yl)butanamide
CID 62901418
methyl (2R)-2-(2-oxopyrrolidin-1-yl)butanoate
CID 68788045
2-(2-oxopyrrolidin-1-yl)butanamide;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide;2-(2-oxopyrrolidin-1-yl)but-2-enamide
CID 161254420
1-[(2R)-1-oxo-1-(4-phenylpiperidin-1-yl)butan-2-yl]pyrrolidin-2-one
CID 95776826
4-methylsulfanyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 14835914
(2R)-N-hydroxy-2-(2-oxopyrrolidin-1-yl)butanamide
CID 135817952
N',N'-dimethyl-2-(2-oxopyrrolidin-1-yl)butanediamide
CID 70622201
6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 66873404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide?
The IUPAC name of (2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide (CID 139145126) is (2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide.
What is the SMILES notation for (2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide?
The canonical SMILES for (2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide is CC[C@@H](C(N)=O)N1CCCC1=O.O=C(O)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide?
The InChIKey is DKBIQGQVTYATBU-NMNGKWJYSA-N. The full InChI is InChI=1S/C8H14N2O2.C8H8O3/c1-2-6(8(9)12)10-5-3-4-7(10)11;9-7(8(10)11)6-4-2-1-3-5-6/h6H,2-5H2,1H3,(H2,9,12);1-5,7,9H,(H,10,11)/t6-;7-/m00/s1.
What are the key properties of (2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide?
(2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide has a molecular weight of 322.36 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-phenylacetic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 139145126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).