3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid

C18H23NO5 — CID 119209810

IUPAC3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(CC1CCCO1)C(=O)C1CCOc2ccccc21
InChIInChI=1S/C18H23NO5/c20-17(21)7-9-19(12-13-4-3-10-23-13)18(22)15-8-11-24-16-6-2-1-5-14(15)16/h1-2,5-6,13,15H,3-4,7-12H2,(H,20,21)
InChIKeyRXTRHXVXESEKDD-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.04
Rot. Bonds6

About 3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid

3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid (PubChem CID 119209810) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
PubChem CID119209810
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(CC1CCCO1)C(=O)C1CCOc2ccccc21
InChIInChI=1S/C18H23NO5/c20-17(21)7-9-19(12-13-4-3-10-23-13)18(22)15-8-11-24-16-6-2-1-5-14(15)16/h1-2,5-6,13,15H,3-4,7-12H2,(H,20,21)
InChIKeyRXTRHXVXESEKDD-UHFFFAOYSA-N
XLogP2.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,4-dihydro-2H-chromene-4-carbonyl(ethyl)amino]acetic acid
CID 63709185
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153586
methyl 2-[3,4-dihydro-2H-chromene-4-carbonyl(propyl)amino]acetate
CID 63237160
3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703166
3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea
CID 97016848
2-[3,4-dihydro-2H-chromene-4-carbonyl(2-methylpropyl)amino]acetic acid
CID 63708820
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-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209691
3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 95540081
3-[[(2R)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154380

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid (CID 119209810) is 3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid is O=C(O)CCN(CC1CCCO1)C(=O)C1CCOc2ccccc21.
What is the InChIKey of 3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid?
The InChIKey is RXTRHXVXESEKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c20-17(21)7-9-19(12-13-4-3-10-23-13)18(22)15-8-11-24-16-6-2-1-5-14(15)16/h1-2,5-6,13,15H,3-4,7-12H2,(H,20,21).
What are the key properties of 3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid?
3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid has a molecular weight of 333.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 119209810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).