3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid

C24H27N3O6 — CID 77229271

IUPAC3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)NC1CCCCN(Cc2ccccc2)C1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H27N3O6/c28-22(29)13-19(17-9-10-20-21(12-17)33-15-32-20)26-24(31)25-18-8-4-5-11-27(23(18)30)14-16-6-2-1-3-7-16/h1-3,6-7,9-10,12,18-19H,4-5,8,11,13-15H2,(H,28,29)(H2,25,26,31)
InChIKeyMTOBMRCVPRSQLG-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.81
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid

3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid (PubChem CID 77229271) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid
PubChem CID77229271
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)NC1CCCCN(Cc2ccccc2)C1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H27N3O6/c28-22(29)13-19(17-9-10-20-21(12-17)33-15-32-20)26-24(31)25-18-8-4-5-11-27(23(18)30)14-16-6-2-1-3-7-16/h1-3,6-7,9-10,12,18-19H,4-5,8,11,13-15H2,(H,28,29)(H2,25,26,31)
InChIKeyMTOBMRCVPRSQLG-UHFFFAOYSA-N
XLogP2.81
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-(3-benzyl-2-oxobenzimidazol-1-yl)acetyl]amino]propanoic acid
CID 57216657
(3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid
CID 57061899
2-acetamido-N-[(3S)-1-benzyl-2-oxoazepan-3-yl]propanamide
CID 59872516
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[1-[(3-chlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamoylamino]propanoic acid
CID 66768722
3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
N-(1-benzyl-2-oxoazepan-3-yl)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanamide
CID 10225419
(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxoimidazol-1-yl)hexanoylamino]propanoic acid
CID 69088684
(3S)-3-amino-1-(thiophen-2-ylmethyl)piperidin-2-one;(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoic acid;tert-butyl N-[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamate;ethyl (3S)-3-amino-3-(2,3-dihydro-1H-inden-5-yl)propanoate;ethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3S)-2-oxo-1-(thiophen-2-ylmethyl)piperidin-3-yl]carbamoylamino]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 159980259
(3S)-3-(1,3-benzodioxol-5-yl)-3-[2-(3-benzyl-2-oxo-4H-quinazolin-1-yl)hexanoylamino]propanoic acid
CID 69040032
3-(1,3-benzodioxol-5-yl)-3-[[1-[(2-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]carbamoylamino]propanoic acid
CID 10205255
1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea
CID 92865398
(3R)-3-(1,3-benzodioxol-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010068

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid (CID 77229271) is 3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid is O=C(O)CC(NC(=O)NC1CCCCN(Cc2ccccc2)C1=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid?
The InChIKey is MTOBMRCVPRSQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c28-22(29)13-19(17-9-10-20-21(12-17)33-15-32-20)26-24(31)25-18-8-4-5-11-27(23(18)30)14-16-6-2-1-3-7-16/h1-3,6-7,9-10,12,18-19H,4-5,8,11,13-15H2,(H,28,29)(H2,25,26,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid has a molecular weight of 453.50 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 77229271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).