(2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid

C13H13NO5 — CID 140967906

IUPAC(2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid
SMILESO=C=N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H13NO5/c15-9-14-11(13(17)18)6-7-12(16)19-8-10-4-2-1-3-5-10/h1-5,11H,6-8H2,(H,17,18)/t11-/m0/s1
InChIKeyPKRIUAFCGCNJMH-NSHDSACASA-N
MW263.25 g/mol
LogP1.30
Rot. Bonds7

About (2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid

(2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid (PubChem CID 140967906) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid
PubChem CID140967906
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid
SMILESO=C=N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H13NO5/c15-9-14-11(13(17)18)6-7-12(16)19-8-10-4-2-1-3-5-10/h1-5,11H,6-8H2,(H,17,18)/t11-/m0/s1
InChIKeyPKRIUAFCGCNJMH-NSHDSACASA-N
XLogP1.30
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-isocyanato-3-phenylpropanoic acid
CID 15221985
dibenzyl 2-[phenylmethoxy(phosphoroso)methyl]pentanedioate
CID 87643982
benzyl (4S)-4-fluoropentanoate
CID 162416936
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 70073990
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
(2S)-2-(carbamoylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 174272208
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl (4S)-4-amino-5-phenylmethoxypentanoate
CID 146536432
benzyl (4R,5R)-4,5-dichlorohexanoate
CID 166446710
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl 2-aminoacetate
CID 122130027
benzyl butanoate isocyanate
CID 22617239

Frequently Asked Questions

What is the IUPAC name of (2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid?
The IUPAC name of (2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid (CID 140967906) is (2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid.
What is the SMILES notation for (2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid?
The canonical SMILES for (2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid is O=C=N[C@@H](CCC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid?
The InChIKey is PKRIUAFCGCNJMH-NSHDSACASA-N. The full InChI is InChI=1S/C13H13NO5/c15-9-14-11(13(17)18)6-7-12(16)19-8-10-4-2-1-3-5-10/h1-5,11H,6-8H2,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid?
(2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 140967906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).