2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid

C15H21NO5 — CID 22284629

IUPAC2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
SMILESCC(C)(C)OC(=O)NC(O)(CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(19)16-15(20,12(17)18)10-9-11-7-5-4-6-8-11/h4-8,20H,9-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyCEHGENUPNMWNFL-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.92
Rot. Bonds5

About 2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid

2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid (PubChem CID 22284629) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
PubChem CID22284629
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
SMILESCC(C)(C)OC(=O)NC(O)(CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO5/c1-14(2,3)21-13(19)16-15(20,12(17)18)10-9-11-7-5-4-6-8-11/h4-8,20H,9-10H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyCEHGENUPNMWNFL-UHFFFAOYSA-N
XLogP1.92
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid
CID 19604478
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethyl)hexanethioic S-acid
CID 175042835
2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735094
tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate
CID 57169156
tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 10742920
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
(2S)-2-benzyl-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57367743
(2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid
CID 135742479
2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-4-(4-phenylphenyl)butanoic acid
CID 170564907
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid?
The IUPAC name of 2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid (CID 22284629) is 2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid?
The canonical SMILES for 2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid is CC(C)(C)OC(=O)NC(O)(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid?
The InChIKey is CEHGENUPNMWNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-14(2,3)21-13(19)16-15(20,12(17)18)10-9-11-7-5-4-6-8-11/h4-8,20H,9-10H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid?
2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 22284629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).