(2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid

C22H31NO6 — CID 11327197

IUPAC(2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid
SMILESC=CC[C@H]1[C@@H]([C@H](OCc2ccccc2)C(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO6/c1-7-11-16-17(18(19(24)25)27-14-15-12-9-8-10-13-15)28-22(5,6)23(16)20(26)29-21(2,3)4/h7-10,12-13,16-18H,1,11,14H2,2-6H3,(H,24,25)/t16-,17-,18-/m0/s1
InChIKeyFTPDKMUHEPYUOO-BZSNNMDCSA-N
MW405.49 g/mol
LogP3.97
Rot. Bonds7

About (2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid

(2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid (PubChem CID 11327197) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is (2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid
PubChem CID11327197
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name(2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid
SMILESC=CC[C@H]1[C@@H]([C@H](OCc2ccccc2)C(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO6/c1-7-11-16-17(18(19(24)25)27-14-15-12-9-8-10-13-15)28-22(5,6)23(16)20(26)29-21(2,3)4/h7-10,12-13,16-18H,1,11,14H2,2-6H3,(H,24,25)/t16-,17-,18-/m0/s1
InChIKeyFTPDKMUHEPYUOO-BZSNNMDCSA-N
XLogP3.97
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 2802356
Boc-Hyp(Bzl)-OH
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CID 23316617
Monomethyl auristatin E intermediate-9
CID 10249994
1-N-Cbz-4-hydroxy-beta-proline
CID 44890918
4-[(Benzyloxy)carbonyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 68812719
benzyl (4R)-4-(3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 177853108
tert-butyl (4S)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10315806
2-{1-[(Benzyloxy)carbonyl]pyrrolidin-2-yl}-2-hydroxyacetic acid
CID 10779036
2-benzyl 1-tert-butyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 10925282
(S)-3-((Benzyloxy)carbonyl)-2,2-dimethyloxazolidine-4-carboxylic acid
CID 11242930
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 14036180

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid?
The IUPAC name of (2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid (CID 11327197) is (2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid.
What is the SMILES notation for (2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid?
The canonical SMILES for (2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid is C=CC[C@H]1[C@@H]([C@H](OCc2ccccc2)C(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid?
The InChIKey is FTPDKMUHEPYUOO-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H31NO6/c1-7-11-16-17(18(19(24)25)27-14-15-12-9-8-10-13-15)28-22(5,6)23(16)20(26)29-21(2,3)4/h7-10,12-13,16-18H,1,11,14H2,2-6H3,(H,24,25)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid?
(2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid has a molecular weight of 405.49 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enyl-1,3-oxazolidin-5-yl]-2-phenylmethoxyacetic acid is sourced from PubChem (CID 11327197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).