(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid

C20H23NO5 — CID 22867470

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H23NO5/c1-20(2,3)26-19(24)21-17(18(22)23)13-14-9-11-16(12-10-14)25-15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,21,24)(H,22,23)/t17-/m1/s1
InChIKeyIVLQWSYPQAZKEO-QGZVFWFLSA-N
MW357.41 g/mol
LogP4.00
Rot. Bonds6

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid (PubChem CID 22867470) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
PubChem CID22867470
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H23NO5/c1-20(2,3)26-19(24)21-17(18(22)23)13-14-9-11-16(12-10-14)25-15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,21,24)(H,22,23)/t17-/m1/s1
InChIKeyIVLQWSYPQAZKEO-QGZVFWFLSA-N
XLogP4.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-propylphenoxy)phenyl]propanoic acid
CID 143389901
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 154815308
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
methyl (2S)-3-[4-(4-benzoylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91615104
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
tert-butyl N-[(2S)-1-oxo-3-[4-(4-phenoxyphenoxy)phenyl]propan-2-yl]carbamate
CID 91581048

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid (CID 22867470) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid is CC(C)(C)OC(=O)N[C@H](Cc1ccc(Oc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid?
The InChIKey is IVLQWSYPQAZKEO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23NO5/c1-20(2,3)26-19(24)21-17(18(22)23)13-14-9-11-16(12-10-14)25-15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,21,24)(H,22,23)/t17-/m1/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid has a molecular weight of 357.41 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 22867470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).