2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid

C16H21NO4 — CID 65220663

IUPAC2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C16H21NO4/c1-10(2)13(16(19)20)9-17-15(18)12-7-8-21-14-6-4-3-5-11(12)14/h3-6,10,12-13H,7-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyMCOJNHYFJRQBLO-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.03
Rot. Bonds5

About 2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid

2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid (PubChem CID 65220663) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid
PubChem CID65220663
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)C1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C16H21NO4/c1-10(2)13(16(19)20)9-17-15(18)12-7-8-21-14-6-4-3-5-11(12)14/h3-6,10,12-13H,7-9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyMCOJNHYFJRQBLO-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid
CID 124556466
(2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid
CID 107833282
N-[(2S)-2-hydroxypropyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 83030362
N-[2-(methylamino)propyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 103512642
N-[(2R)-2-(ethylamino)propyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 120652271
N-(3-amino-2-methylpropyl)-3,4-dihydro-2H-chromene-4-carboxamide;hydrochloride
CID 119996124
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
CID 113451184
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
CID 97211252
N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 64992086
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 79246427
N-(1-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648022
N-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648358

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid (CID 65220663) is 2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)C1CCOc2ccccc21)C(=O)O.
What is the InChIKey of 2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid?
The InChIKey is MCOJNHYFJRQBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10(2)13(16(19)20)9-17-15(18)12-7-8-21-14-6-4-3-5-11(12)14/h3-6,10,12-13H,7-9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid?
2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).