3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid

C26H32N2O7 — CID 22316520

IUPAC3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid
SMILESCOc1ccc(CNC(=O)C(CC(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3)CC(C)C)cc1
InChIInChI=1S/C26H32N2O7/c1-16(2)10-19(26(32)27-14-17-4-7-20(33-3)8-5-17)12-24(29)28-21(13-25(30)31)18-6-9-22-23(11-18)35-15-34-22/h4-9,11,16,19,21H,10,12-15H2,1-3H3,(H,27,32)(H,28,29)(H,30,31)
InChIKeyJBWIDSZVBQKNHG-UHFFFAOYSA-N
MW484.55 g/mol
LogP3.42
Rot. Bonds12

About 3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid

3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid (PubChem CID 22316520) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid
PubChem CID22316520
Molecular FormulaC26H32N2O7
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid
SMILESCOc1ccc(CNC(=O)C(CC(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3)CC(C)C)cc1
InChIInChI=1S/C26H32N2O7/c1-16(2)10-19(26(32)27-14-17-4-7-20(33-3)8-5-17)12-24(29)28-21(13-25(30)31)18-6-9-22-23(11-18)35-15-34-22/h4-9,11,16,19,21H,10,12-15H2,1-3H3,(H,27,32)(H,28,29)(H,30,31)
InChIKeyJBWIDSZVBQKNHG-UHFFFAOYSA-N
XLogP3.42
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid
CID 22316509
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
(2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 72714681
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[[2-[4-(1H-indole-3-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70099930
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide
CID 92709119
(3S)-3-[[(2S)-1-[(4-aminophenyl)methylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamoylamino]-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 68526398
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide
CID 110348411
3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid
CID 22316527
3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis[(4-methoxyphenyl)methyl]carbamoyloxy]hexan-2-yl]carbamoylamino]propanoic acid
CID 118113417
(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 124891595
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid (CID 22316520) is 3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid is COc1ccc(CNC(=O)C(CC(=O)NC(CC(=O)O)c2ccc3c(c2)OCO3)CC(C)C)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid?
The InChIKey is JBWIDSZVBQKNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O7/c1-16(2)10-19(26(32)27-14-17-4-7-20(33-3)8-5-17)12-24(29)28-21(13-25(30)31)18-6-9-22-23(11-18)35-15-34-22/h4-9,11,16,19,21H,10,12-15H2,1-3H3,(H,27,32)(H,28,29)(H,30,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid has a molecular weight of 484.55 g/mol, XLogP of 3.42, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[[3-[(4-methoxyphenyl)methylcarbamoyl]-5-methylhexanoyl]amino]propanoic acid is sourced from PubChem (CID 22316520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).