(2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid

C14H16N2O5 — CID 107821538

IUPAC(2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)C1OCCc2ccccc21)C(=O)O
InChIInChI=1S/C14H16N2O5/c15-11(17)7-10(14(19)20)16-13(18)12-9-4-2-1-3-8(9)5-6-21-12/h1-4,10,12H,5-7H2,(H2,15,17)(H,16,18)(H,19,20)/t10-,12?/m1/s1
InChIKeyRHALJQPDDOPDIW-RWANSRKNSA-N
MW292.29 g/mol
LogP-0.25
Rot. Bonds5

About (2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid

(2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid (PubChem CID 107821538) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid
PubChem CID107821538
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)C1OCCc2ccccc21)C(=O)O
InChIInChI=1S/C14H16N2O5/c15-11(17)7-10(14(19)20)16-13(18)12-9-4-2-1-3-8(9)5-6-21-12/h1-4,10,12H,5-7H2,(H2,15,17)(H,16,18)(H,19,20)/t10-,12?/m1/s1
InChIKeyRHALJQPDDOPDIW-RWANSRKNSA-N
XLogP-0.25
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
(1S)-N-[(2R)-1-amino-1-oxopent-4-yn-2-yl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 97245182
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
(2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid
CID 107821221
(2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid
CID 61172590
N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 65189160
3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 119994936
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid
CID 81064141
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
(3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid
CID 99816008
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119041543

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid (CID 107821538) is (2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)C1OCCc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid?
The InChIKey is RHALJQPDDOPDIW-RWANSRKNSA-N. The full InChI is InChI=1S/C14H16N2O5/c15-11(17)7-10(14(19)20)16-13(18)12-9-4-2-1-3-8(9)5-6-21-12/h1-4,10,12H,5-7H2,(H2,15,17)(H,16,18)(H,19,20)/t10-,12?/m1/s1.
What are the key properties of (2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid?
(2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid has a molecular weight of 292.29 g/mol, XLogP of -0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 107821538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).