(3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid

C23H27NO4 — CID 99816008

IUPAC(3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc([C@@H](CC(=O)O)NC(=O)[C@@H]2OCCc3ccccc32)cc1
InChIInChI=1S/C23H27NO4/c1-23(2,3)17-10-8-16(9-11-17)19(14-20(25)26)24-22(27)21-18-7-5-4-6-15(18)12-13-28-21/h4-11,19,21H,12-14H2,1-3H3,(H,24,27)(H,25,26)/t19-,21-/m1/s1
InChIKeyQSNGPCOXAQCIND-TZIWHRDSSA-N
MW381.47 g/mol
LogP3.93
Rot. Bonds5

About (3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid

(3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid (PubChem CID 99816008) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid
PubChem CID99816008
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc([C@@H](CC(=O)O)NC(=O)[C@@H]2OCCc3ccccc32)cc1
InChIInChI=1S/C23H27NO4/c1-23(2,3)17-10-8-16(9-11-17)19(14-20(25)26)24-22(27)21-18-7-5-4-6-15(18)12-13-28-21/h4-11,19,21H,12-14H2,1-3H3,(H,24,27)(H,25,26)/t19-,21-/m1/s1
InChIKeyQSNGPCOXAQCIND-TZIWHRDSSA-N
XLogP3.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 119994936
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 75519831
(2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid
CID 107821538
3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid
CID 81064141
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid
CID 119209982
(2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid
CID 61172590
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 65189160
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid?
The IUPAC name of (3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid (CID 99816008) is (3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid?
The canonical SMILES for (3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid is CC(C)(C)c1ccc([C@@H](CC(=O)O)NC(=O)[C@@H]2OCCc3ccccc32)cc1.
What is the InChIKey of (3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid?
The InChIKey is QSNGPCOXAQCIND-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H27NO4/c1-23(2,3)17-10-8-16(9-11-17)19(14-20(25)26)24-22(27)21-18-7-5-4-6-15(18)12-13-28-21/h4-11,19,21H,12-14H2,1-3H3,(H,24,27)(H,25,26)/t19-,21-/m1/s1.
What are the key properties of (3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid?
(3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid has a molecular weight of 381.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 99816008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).