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

C16H21NO4 — CID 79265135

IUPAC2-[tert-butyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)C1COc2ccccc2C1
InChIInChI=1S/C16H21NO4/c1-16(2,3)17(9-14(18)19)15(20)12-8-11-6-4-5-7-13(11)21-10-12/h4-7,12H,8-10H2,1-3H3,(H,18,19)
InChIKeyONOLACDUTPXUJR-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.95
Rot. Bonds3

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

2-[tert-butyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]acetic acid (PubChem CID 79265135) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[tert-butyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]acetic acid
PubChem CID79265135
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[tert-butyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)C1COc2ccccc2C1
InChIInChI=1S/C16H21NO4/c1-16(2,3)17(9-14(18)19)15(20)12-8-11-6-4-5-7-13(11)21-10-12/h4-7,12H,8-10H2,1-3H3,(H,18,19)
InChIKeyONOLACDUTPXUJR-UHFFFAOYSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66003902
N-benzyl-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041165
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
2-[cyclopropyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]propanoic acid
CID 119202619
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
(3R)-N-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97072881
N-ethyl-N-piperidin-4-yl-3,4-dihydro-2H-chromene-3-carboxamide
CID 63591250
2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467724
N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 134040901
N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 81487197
N-[(2-bromophenyl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 46420250

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]acetic acid (CID 79265135) is 2-[tert-butyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)C1COc2ccccc2C1.
What is the InChIKey of 2-[tert-butyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]acetic acid?
The InChIKey is ONOLACDUTPXUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)17(9-14(18)19)15(20)12-8-11-6-4-5-7-13(11)21-10-12/h4-7,12H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[tert-butyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]acetic acid?
2-[tert-butyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(3,4-dihydro-2H-chromene-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 79265135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).