1-O-amino 3-O-tert-butyl (2S)-2-[3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-phenylphenyl]propyl]propanedioate

C28H38N2O6 — CID 174494135

IUPAC1-O-amino 3-O-tert-butyl (2S)-2-[3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-phenylphenyl]propyl]propanedioate
SMILESCC(C)(C)OC(=O)CNc1cc(-c2ccccc2)ccc1CCC[C@H](C(=O)ON)C(=O)OC(C)(C)C
InChIInChI=1S/C28H38N2O6/c1-27(2,3)34-24(31)18-30-23-17-21(19-11-8-7-9-12-19)16-15-20(23)13-10-14-22(26(33)36-29)25(32)35-28(4,5)6/h7-9,11-12,15-17,22,30H,10,13-14,18,29H2,1-6H3/t22-/m0/s1
InChIKeyALQAIVQACPFIKR-QFIPXVFZSA-N
MW498.62 g/mol
LogP4.80
Rot. Bonds10

About 1-O-amino 3-O-tert-butyl (2S)-2-[3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-phenylphenyl]propyl]propanedioate

1-O-amino 3-O-tert-butyl (2S)-2-[3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-phenylphenyl]propyl]propanedioate (PubChem CID 174494135) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is 1-O-amino 3-O-tert-butyl (2S)-2-[3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-phenylphenyl]propyl]propanedioate.

Molecular Properties

Compound Name1-O-amino 3-O-tert-butyl (2S)-2-[3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-phenylphenyl]propyl]propanedioate
PubChem CID174494135
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Name1-O-amino 3-O-tert-butyl (2S)-2-[3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-phenylphenyl]propyl]propanedioate
SMILESCC(C)(C)OC(=O)CNc1cc(-c2ccccc2)ccc1CCC[C@H](C(=O)ON)C(=O)OC(C)(C)C
InChIInChI=1S/C28H38N2O6/c1-27(2,3)34-24(31)18-30-23-17-21(19-11-8-7-9-12-19)16-15-20(23)13-10-14-22(26(33)36-29)25(32)35-28(4,5)6/h7-9,11-12,15-17,22,30H,10,13-14,18,29H2,1-6H3/t22-/m0/s1
InChIKeyALQAIVQACPFIKR-QFIPXVFZSA-N
XLogP4.80
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2-fluoro-4-phenylbenzoyl)amino]acetate
CID 169197777
amino 4-(2-hydroxy-4-phenylphenyl)butanoate
CID 174505163
1-O-amino 3-O-tert-butyl 2-[(2-chloro-4-hydroxyphenyl)methyl]propanedioate
CID 139561746
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
tert-butyl 3-amino-3-(3-phenylphenyl)propanoate
CID 90850657
tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate
CID 11624016
2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]acetic acid
CID 54410327
ethyl (2R)-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]propanoate
CID 67722404
tert-butyl 2-[(2-hydroxyphenyl)methylamino]acetate
CID 78994150
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
tert-butyl 2-[[(2R)-2-amino-2-phenylacetyl]amino]acetate
CID 67006160
ethyl 2-[[2-(4-phenylphenyl)acetyl]amino]acetate
CID 163761967

Frequently Asked Questions

What is the IUPAC name of 1-O-amino 3-O-tert-butyl (2S)-2-[3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-phenylphenyl]propyl]propanedioate?
The IUPAC name of 1-O-amino 3-O-tert-butyl (2S)-2-[3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-phenylphenyl]propyl]propanedioate (CID 174494135) is 1-O-amino 3-O-tert-butyl (2S)-2-[3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-phenylphenyl]propyl]propanedioate.
What is the SMILES notation for 1-O-amino 3-O-tert-butyl (2S)-2-[3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-phenylphenyl]propyl]propanedioate?
The canonical SMILES for 1-O-amino 3-O-tert-butyl (2S)-2-[3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-phenylphenyl]propyl]propanedioate is CC(C)(C)OC(=O)CNc1cc(-c2ccccc2)ccc1CCC[C@H](C(=O)ON)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-amino 3-O-tert-butyl (2S)-2-[3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-phenylphenyl]propyl]propanedioate?
The InChIKey is ALQAIVQACPFIKR-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-27(2,3)34-24(31)18-30-23-17-21(19-11-8-7-9-12-19)16-15-20(23)13-10-14-22(26(33)36-29)25(32)35-28(4,5)6/h7-9,11-12,15-17,22,30H,10,13-14,18,29H2,1-6H3/t22-/m0/s1.
What are the key properties of 1-O-amino 3-O-tert-butyl (2S)-2-[3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-phenylphenyl]propyl]propanedioate?
1-O-amino 3-O-tert-butyl (2S)-2-[3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-phenylphenyl]propyl]propanedioate has a molecular weight of 498.62 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-amino 3-O-tert-butyl (2S)-2-[3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-phenylphenyl]propyl]propanedioate is sourced from PubChem (CID 174494135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).