2-(1-adamantyloxycarbonylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid

C28H33NO5 — CID 54537628

IUPAC2-(1-adamantyloxycarbonylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(Cc1ccc(OCc2ccccc2)cc1)(NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C28H33NO5/c1-27(25(30)31,14-19-7-9-24(10-8-19)33-18-20-5-3-2-4-6-20)29-26(32)34-28-15-21-11-22(16-28)13-23(12-21)17-28/h2-10,21-23H,11-18H2,1H3,(H,29,32)(H,30,31)
InChIKeyZAXPYENUKKHXJW-UHFFFAOYSA-N
MW463.57 g/mol
LogP5.35
Rot. Bonds8

About 2-(1-adamantyloxycarbonylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid

2-(1-adamantyloxycarbonylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 54537628) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-(1-adamantyloxycarbonylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(1-adamantyloxycarbonylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID54537628
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name2-(1-adamantyloxycarbonylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(Cc1ccc(OCc2ccccc2)cc1)(NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C28H33NO5/c1-27(25(30)31,14-19-7-9-24(10-8-19)33-18-20-5-3-2-4-6-20)29-26(32)34-28-15-21-11-22(16-28)13-23(12-21)17-28/h2-10,21-23H,11-18H2,1H3,(H,29,32)(H,30,31)
InChIKeyZAXPYENUKKHXJW-UHFFFAOYSA-N
XLogP5.35
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-bicyclo[3.3.1]nonanyl N-[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-2-methyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate;methane
CID 88502004
(2S)-2-amino-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 14019806
2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
2-(2-adamantyloxycarbonylamino)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 10071677
(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 66700357
N'-[2-methyl-1-(4-phenylmethoxyphenyl)propan-2-yl]propanediamide;hydrochloride
CID 70068669
2-methyl-3-(4-phenylmethoxyphenyl)-2-[2-(piperidine-1-carbonyl)anilino]propanoic acid
CID 158321739
1-[1-(1-adamantyl)ethyl]-3-[2-(4-phenylmethoxyphenyl)ethyl]urea
CID 68977304
3-(1-adamantyl)-2-hydroxy-N-[(4-phenylmethoxyphenyl)methyl]propanamide
CID 59781189
2-(cyclopropylamino)-2-methyl-3-phenylpropanoic acid
CID 114988664
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyloxycarbonylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-(1-adamantyloxycarbonylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid (CID 54537628) is 2-(1-adamantyloxycarbonylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(1-adamantyloxycarbonylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-(1-adamantyloxycarbonylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid is CC(Cc1ccc(OCc2ccccc2)cc1)(NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 2-(1-adamantyloxycarbonylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is ZAXPYENUKKHXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5/c1-27(25(30)31,14-19-7-9-24(10-8-19)33-18-20-5-3-2-4-6-20)29-26(32)34-28-15-21-11-22(16-28)13-23(12-21)17-28/h2-10,21-23H,11-18H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 2-(1-adamantyloxycarbonylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid?
2-(1-adamantyloxycarbonylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 463.57 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyloxycarbonylamino)-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 54537628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).