2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid

C16H23NO4 — CID 61024544

IUPAC2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
SMILESCCC(C)NC(C)(C(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO4/c1-4-11(2)17-16(3,15(18)19)12-6-7-13-14(10-12)21-9-5-8-20-13/h6-7,10-11,17H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyZGEGYGGWOMCTIQ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.54
Rot. Bonds5

About 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid

2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid (PubChem CID 61024544) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid.

Molecular Properties

Compound Name2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
PubChem CID61024544
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
SMILESCCC(C)NC(C)(C(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO4/c1-4-11(2)17-16(3,15(18)19)12-6-7-13-14(10-12)21-9-5-8-20-13/h6-7,10-11,17H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyZGEGYGGWOMCTIQ-UHFFFAOYSA-N
XLogP2.54
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803470
2-(butan-2-ylamino)-2-(2,4-dichlorophenyl)propanoic acid
CID 61024255
2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 63701933
N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 43112666
2-[acetyl(ethyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 63702442
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(ethylamino)propanoate
CID 54918112
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803405
methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 61025034
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 82297406
2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid
CID 43754410
4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol
CID 66090784

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid?
The IUPAC name of 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid (CID 61024544) is 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid.
What is the SMILES notation for 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid?
The canonical SMILES for 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid is CCC(C)NC(C)(C(=O)O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid?
The InChIKey is ZGEGYGGWOMCTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-11(2)17-16(3,15(18)19)12-6-7-13-14(10-12)21-9-5-8-20-13/h6-7,10-11,17H,4-5,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid?
2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid is sourced from PubChem (CID 61024544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).