(3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

C30H33NO6 — CID 176514195

IUPAC(3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESO=C(O)C[C@H](c1ccc2c(c1)OCCO2)c1ccc2ccc(OCC(=O)NC3CCCCCC3)cc2c1
InChIInChI=1S/C30H33NO6/c32-29(31-24-5-3-1-2-4-6-24)19-37-25-11-9-20-7-8-21(15-23(20)16-25)26(18-30(33)34)22-10-12-27-28(17-22)36-14-13-35-27/h7-12,15-17,24,26H,1-6,13-14,18-19H2,(H,31,32)(H,33,34)/t26-/m0/s1
InChIKeyNADCPZSMBZDCAT-SANMLTNESA-N
MW503.60 g/mol
LogP5.44
Rot. Bonds8

About (3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid

(3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (PubChem CID 176514195) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is (3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
PubChem CID176514195
Molecular FormulaC30H33NO6
Molecular Weight503.60 g/mol
Exact Mass503.23
IUPAC Name(3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
SMILESO=C(O)C[C@H](c1ccc2c(c1)OCCO2)c1ccc2ccc(OCC(=O)NC3CCCCCC3)cc2c1
InChIInChI=1S/C30H33NO6/c32-29(31-24-5-3-1-2-4-6-24)19-37-25-11-9-20-7-8-21(15-23(20)16-25)26(18-30(33)34)22-10-12-27-28(17-22)36-14-13-35-27/h7-12,15-17,24,26H,1-6,13-14,18-19H2,(H,31,32)(H,33,34)/t26-/m0/s1
InChIKeyNADCPZSMBZDCAT-SANMLTNESA-N
XLogP5.44
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 171649053
methyl 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(cycloheptylamino)-2-oxoethoxy]quinolin-3-yl]propanoate
CID 171649202
3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine
CID 171649101
methyl 3-(1,3-benzodioxol-5-yl)-3-[7-[2-oxo-2-[[4-(trifluoromethyl)cyclohexyl]amino]ethoxy]naphthalen-2-yl]propanoate
CID 171649231
methyl 3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-1,3-benzodioxol-5-yl)propanoate
CID 171649075
methyl 3-(1-benzofuran-5-yl)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate
CID 171649043
3-[7-[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 171649058
3-(6-chloro-1,3-benzodioxol-5-yl)-3-[7-[2-[[(1R,3S)-3-methylcyclohexyl]amino]-2-oxoethoxy]naphthalen-2-yl]propanoic acid
CID 171649147
3-[7-[2-(cyclohex-2-en-1-ylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 171649065
methyl 3-(3-chloro-2-methylphenyl)-3-[7-[2-(cyclohexylamino)-2-oxoethoxy]naphthalen-2-yl]propanoate
CID 171648975
methyl 3-[7-(2-anilino-2-oxoethoxy)naphthalen-2-yl]-3-(1,3-benzodioxol-5-yl)propanoate
CID 171649015
N-(cyclohexylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetamide
CID 24534220

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The IUPAC name of (3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid (CID 176514195) is (3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The canonical SMILES for (3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is O=C(O)C[C@H](c1ccc2c(c1)OCCO2)c1ccc2ccc(OCC(=O)NC3CCCCCC3)cc2c1.
What is the InChIKey of (3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
The InChIKey is NADCPZSMBZDCAT-SANMLTNESA-N. The full InChI is InChI=1S/C30H33NO6/c32-29(31-24-5-3-1-2-4-6-24)19-37-25-11-9-20-7-8-21(15-23(20)16-25)26(18-30(33)34)22-10-12-27-28(17-22)36-14-13-35-27/h7-12,15-17,24,26H,1-6,13-14,18-19H2,(H,31,32)(H,33,34)/t26-/m0/s1.
What are the key properties of (3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid?
(3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid has a molecular weight of 503.60 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid is sourced from PubChem (CID 176514195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).