2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid

C16H21NO4 — CID 60984955

IUPAC2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)C1OCCc2ccccc21
InChIInChI=1S/C16H21NO4/c1-3-11(2)17(10-14(18)19)16(20)15-13-7-5-4-6-12(13)8-9-21-15/h4-7,11,15H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyQRRGQECOAABGGQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.01
Rot. Bonds5

About 2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid

2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid (PubChem CID 60984955) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid
PubChem CID60984955
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)C1OCCc2ccccc21
InChIInChI=1S/C16H21NO4/c1-3-11(2)17(10-14(18)19)16(20)15-13-7-5-4-6-12(13)8-9-21-15/h4-7,11,15H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyQRRGQECOAABGGQ-UHFFFAOYSA-N
XLogP2.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 62827746
(2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid
CID 61172590
3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid
CID 81064141
N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119995087
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
N-(2-amino-1-cyclopropylethyl)-N-methyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 116651619
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid
CID 124684427
1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one
CID 105086674
2-[butan-2-yl(2,3-dihydroindole-1-carbonyl)amino]acetic acid
CID 61189508
N-[(4-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 126788961
(1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714701
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one
CID 79428811

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid (CID 60984955) is 2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)C1OCCc2ccccc21.
What is the InChIKey of 2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid?
The InChIKey is QRRGQECOAABGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-11(2)17(10-14(18)19)16(20)15-13-7-5-4-6-12(13)8-9-21-15/h4-7,11,15H,3,8-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid?
2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid is sourced from PubChem (CID 60984955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).