3-formamido-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid

C14H19NO5 — CID 91144023

IUPAC3-formamido-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(NC=O)(c1ccccc1)C(O)C(=O)O
InChIInChI=1S/C14H19NO5/c1-13(2,3)20-14(15-9-16,11(17)12(18)19)10-7-5-4-6-8-10/h4-9,11,17H,1-3H3,(H,15,16)(H,18,19)
InChIKeyHFXARLXTGAUDEW-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.85
Rot. Bonds6

About 3-formamido-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid

3-formamido-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid (PubChem CID 91144023) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-formamido-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-formamido-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
PubChem CID91144023
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-formamido-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(NC=O)(c1ccccc1)C(O)C(=O)O
InChIInChI=1S/C14H19NO5/c1-13(2,3)20-14(15-9-16,11(17)12(18)19)10-7-5-4-6-8-10/h4-9,11,17H,1-3H3,(H,15,16)(H,18,19)
InChIKeyHFXARLXTGAUDEW-UHFFFAOYSA-N
XLogP0.85
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-formamido-2-phenylpropanoic acid
CID 86615567
2-formamido-2-methoxy-2-phenylacetic acid
CID 57133630
3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid
CID 77323942
2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate
CID 175877677
methyl 3-methyl-4-oxo-3-phenylbutanoate
CID 131854689
N-(1-cyano-1-phenylethyl)formamide
CID 174786305
methyl 3-amino-2-hydroxy-3-phenylbutanoate
CID 74334118
N-[(2-methyl-2-phenylpropanoyl)amino]formamide
CID 71020555
4-hydroxy-2-methyl-3-oxo-4-phenylpentanal
CID 175067613
2-(3-methyl-2,3-diphenylbutan-2-yl)propanedioic acid
CID 140623403
acetaldehyde;1,1-diethoxyethane;2-phenylpentane-2,4-diol
CID 87322868
(2S)-2-hydroxy-3-methyl-N-(2-phenylpropan-2-yl)butanamide
CID 131853955

Frequently Asked Questions

What is the IUPAC name of 3-formamido-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid?
The IUPAC name of 3-formamido-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid (CID 91144023) is 3-formamido-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid.
What is the SMILES notation for 3-formamido-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid?
The canonical SMILES for 3-formamido-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid is CC(C)(C)OC(NC=O)(c1ccccc1)C(O)C(=O)O.
What is the InChIKey of 3-formamido-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid?
The InChIKey is HFXARLXTGAUDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-13(2,3)20-14(15-9-16,11(17)12(18)19)10-7-5-4-6-8-10/h4-9,11,17H,1-3H3,(H,15,16)(H,18,19).
What are the key properties of 3-formamido-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid?
3-formamido-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formamido-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid is sourced from PubChem (CID 91144023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).