(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one

C24H29NO5 — CID 102037540

IUPAC(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)CCCOCc1ccccc1
InChIInChI=1S/C24H29NO5/c1-18(22(26)13-8-14-29-16-20-11-6-3-7-12-20)23(27)25-21(17-30-24(25)28)15-19-9-4-2-5-10-19/h2-7,9-12,18,21-22,26H,8,13-17H2,1H3/t18-,21-,22+/m0/s1
InChIKeyPTWXCMFWKUXFHC-YUXAGFNASA-N
MW411.50 g/mol
LogP3.57
Rot. Bonds10

About (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one (PubChem CID 102037540) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one
PubChem CID102037540
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)CCCOCc1ccccc1
InChIInChI=1S/C24H29NO5/c1-18(22(26)13-8-14-29-16-20-11-6-3-7-12-20)23(27)25-21(17-30-24(25)28)15-19-9-4-2-5-10-19/h2-7,9-12,18,21-22,26H,8,13-17H2,1H3/t18-,21-,22+/m0/s1
InChIKeyPTWXCMFWKUXFHC-YUXAGFNASA-N
XLogP3.57
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
Lansimide 3
CID 85584195
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
(3S,4R,5S)-3-hydroxy-5-[(R)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 127037987
(3S,4R,5S)-3-hydroxy-5-[(S)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 127040411
(3S,4S,5R)-3-hydroxy-5-[(R)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 127040412
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49846983
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49847056
(2S,4S)-4-(benzyloxy)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid
CID 89677468
(2S,4R)-4-(benzyloxy)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylic acid
CID 89677779
methyl (3R,4S)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoate
CID 44286259
benzyl N-[1-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 44315627

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one (CID 102037540) is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one is C[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)CCCOCc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one?
The InChIKey is PTWXCMFWKUXFHC-YUXAGFNASA-N. The full InChI is InChI=1S/C24H29NO5/c1-18(22(26)13-8-14-29-16-20-11-6-3-7-12-20)23(27)25-21(17-30-24(25)28)15-19-9-4-2-5-10-19/h2-7,9-12,18,21-22,26H,8,13-17H2,1H3/t18-,21-,22+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one has a molecular weight of 411.50 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102037540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).