(2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid

C16H21NO4 — CID 61172590

IUPAC(2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)C1OCCc2ccccc21)C(=O)O
InChIInChI=1S/C16H21NO4/c1-3-10(2)13(16(19)20)17-15(18)14-12-7-5-4-6-11(12)8-9-21-14/h4-7,10,13-14H,3,8-9H2,1-2H3,(H,17,18)(H,19,20)/t10?,13-,14?/m0/s1
InChIKeyWRIHCNFGDDDHEX-AWAWDMARSA-N
MW291.35 g/mol
LogP1.92
Rot. Bonds5

About (2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid

(2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid (PubChem CID 61172590) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid
PubChem CID61172590
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)C1OCCc2ccccc21)C(=O)O
InChIInChI=1S/C16H21NO4/c1-3-10(2)13(16(19)20)17-15(18)14-12-7-5-4-6-11(12)8-9-21-14/h4-7,10,13-14H,3,8-9H2,1-2H3,(H,17,18)(H,19,20)/t10?,13-,14?/m0/s1
InChIKeyWRIHCNFGDDDHEX-AWAWDMARSA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
(2S)-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-3-methylpentanoic acid
CID 66396477
(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
(1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714701
(2R,3S)-2-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-methylpentanoic acid
CID 124838129
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
(3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid
CID 99816008
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid (CID 61172590) is (2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)C1OCCc2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid?
The InChIKey is WRIHCNFGDDDHEX-AWAWDMARSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-10(2)13(16(19)20)17-15(18)14-12-7-5-4-6-11(12)8-9-21-14/h4-7,10,13-14H,3,8-9H2,1-2H3,(H,17,18)(H,19,20)/t10?,13-,14?/m0/s1.
What are the key properties of (2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid?
(2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 61172590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).