2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid

C16H21NO4 — CID 63708820

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

About 2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid

2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid (PubChem CID 63708820) 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-carbonyl(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid
PubChem CID63708820
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)C1CCOc2ccccc21
InChIInChI=1S/C16H21NO4/c1-11(2)9-17(10-15(18)19)16(20)13-7-8-21-14-6-4-3-5-12(13)14/h3-6,11,13H,7-10H2,1-2H3,(H,18,19)
InChIKeyXTZPWUPGVZOSHX-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,4-dihydro-2H-chromene-4-carbonyl(ethyl)amino]acetic acid
CID 63709185
N-(3-aminopropyl)-N-(2-methylpropyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 63708282
2-[3,4-dihydro-2H-chromen-4-yl(2-methylpropyl)amino]acetic acid
CID 65064001
(2S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 124556443
2-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 124677193
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
CID 97211252
4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
CID 104772492
methyl 2-[3,4-dihydro-2H-chromene-4-carbonyl(propyl)amino]acetate
CID 63237160
N-ethyl-N-(3-hydroxypropyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 115772095
N-(2-chloroethyl)-N-propyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 63709229
3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209810
N-[(2S)-2-hydroxypropyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 83030362

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid (CID 63708820) is 2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)C1CCOc2ccccc21.
What is the InChIKey of 2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid?
The InChIKey is XTZPWUPGVZOSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)9-17(10-15(18)19)16(20)13-7-8-21-14-6-4-3-5-12(13)14/h3-6,11,13H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid?
2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 63708820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).