3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid

C22H27NO5 — CID 5162034

IUPAC3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(O)CC(=O)O
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(27)23-18(19(24)14-20(25)26)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18-19,24H,13-14H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyLKPXYFSLJGUMDX-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.62
Rot. Bonds7

About 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid

3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid (PubChem CID 5162034) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
PubChem CID5162034
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(O)CC(=O)O
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(27)23-18(19(24)14-20(25)26)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18-19,24H,13-14H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyLKPXYFSLJGUMDX-UHFFFAOYSA-N
XLogP3.62
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S)-3-(methylamino)-1-(4-phenylphenyl)butan-2-yl]carbamate
CID 67679684
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
tert-butyl N-[(2S,3R)-5-benzyl-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 11315041
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
methyl (2R)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-phenylpropanoate
CID 10672059
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
CID 86726248
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid (CID 5162034) is 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is LKPXYFSLJGUMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-22(2,3)28-21(27)23-18(19(24)14-20(25)26)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18-19,24H,13-14H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid?
3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 385.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 5162034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).