2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid

C16H21NO5 — CID 119348268

IUPAC2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCOc1ccc2c(c1)CC(C(=O)NC(C(=O)O)C(C)C)CO2
InChIInChI=1S/C16H21NO5/c1-9(2)14(16(19)20)17-15(18)11-6-10-7-12(21-3)4-5-13(10)22-8-11/h4-5,7,9,11,14H,6,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyMUJWBXXQUJNIQD-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.47
Rot. Bonds5

About 2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid

2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 119348268) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid
PubChem CID119348268
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCOc1ccc2c(c1)CC(C(=O)NC(C(=O)O)C(C)C)CO2
InChIInChI=1S/C16H21NO5/c1-9(2)14(16(19)20)17-15(18)11-6-10-7-12(21-3)4-5-13(10)22-8-11/h4-5,7,9,11,14H,6,8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyMUJWBXXQUJNIQD-UHFFFAOYSA-N
XLogP1.47
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7061285
6-methoxy-N-[2-(methylamino)propyl]-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 120827730
2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]propanoic acid
CID 119358196
N-[(2R)-2-(ethylamino)propyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 120652296
3-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]propanoic acid
CID 119350891
6-methoxy-N-propyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578230
6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 47170033
N-[(2R)-2-(ethylamino)propyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 120652297
(3S)-6-[(4-methoxybenzoyl)amino]-N-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091455
N-(1-amino-2,4-dimethylpentan-2-yl)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 119599140
N-[1-(3-benzamidophenyl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 112824255
N-(1-amino-2-methylpropan-2-yl)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 119523565

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid (CID 119348268) is 2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid is COc1ccc2c(c1)CC(C(=O)NC(C(=O)O)C(C)C)CO2.
What is the InChIKey of 2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is MUJWBXXQUJNIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-9(2)14(16(19)20)17-15(18)11-6-10-7-12(21-3)4-5-13(10)22-8-11/h4-5,7,9,11,14H,6,8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid?
2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119348268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).