(4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C17H23NO6 — CID 23577877

IUPAC(4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESC[C@H](C(=O)O)[C@@H](O)[C@@H]1OC(C)(C)N(C(=O)O)[C@H]1Cc1ccccc1
InChIInChI=1S/C17H23NO6/c1-10(15(20)21)13(19)14-12(9-11-7-5-4-6-8-11)18(16(22)23)17(2,3)24-14/h4-8,10,12-14,19H,9H2,1-3H3,(H,20,21)(H,22,23)/t10-,12-,13+,14+/m0/s1
InChIKeyNFGBLMAQFNMHAL-SCUASFONSA-N
MW337.37 g/mol
LogP1.79
Rot. Bonds5

About (4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 23577877) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is (4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID23577877
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name(4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESC[C@H](C(=O)O)[C@@H](O)[C@@H]1OC(C)(C)N(C(=O)O)[C@H]1Cc1ccccc1
InChIInChI=1S/C17H23NO6/c1-10(15(20)21)13(19)14-12(9-11-7-5-4-6-8-11)18(16(22)23)17(2,3)24-14/h4-8,10,12-14,19H,9H2,1-3H3,(H,20,21)(H,22,23)/t10-,12-,13+,14+/m0/s1
InChIKeyNFGBLMAQFNMHAL-SCUASFONSA-N
XLogP1.79
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-3-[(4S,5R)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-hydroxy-2-methylpropanoic acid
CID 11327845
4-benzyl-5-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 18009204
CID 22088963
CID 22088963
benzyl 4-benzyl-5-hydroxy-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142626217
(E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid
CID 10412196
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
tert-butyl (4S,5R)-4-benzyl-5-[1-[(3-hydroxy-2-pyridinyl)oxy]butyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139928733
(2R)-3-[3-[(4S,5S)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 67908555
1-[(4S,5S)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]ethanone
CID 18651243
(4S,5R)-3-[(2S)-2-amino-3-phenylpropanoyl]-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylic acid
CID 101482349
(2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one
CID 59111624

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 23577877) is (4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is C[C@H](C(=O)O)[C@@H](O)[C@@H]1OC(C)(C)N(C(=O)O)[C@H]1Cc1ccccc1.
What is the InChIKey of (4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is NFGBLMAQFNMHAL-SCUASFONSA-N. The full InChI is InChI=1S/C17H23NO6/c1-10(15(20)21)13(19)14-12(9-11-7-5-4-6-8-11)18(16(22)23)17(2,3)24-14/h4-8,10,12-14,19H,9H2,1-3H3,(H,20,21)(H,22,23)/t10-,12-,13+,14+/m0/s1.
What are the key properties of (4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 337.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-benzyl-5-[(1R,2S)-2-carboxy-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 23577877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).