3-cyclohexa-1,5-dien-1-yl-2-[(2-methyl-5-phenyl-3H-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid

C26H27NO5 — CID 142085114

IUPAC3-cyclohexa-1,5-dien-1-yl-2-[(2-methyl-5-phenyl-3H-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
SMILESCC1(COC(=O)NC(CC2=CCCC=C2)C(=O)O)Cc2cc(-c3ccccc3)ccc2O1
InChIInChI=1S/C26H27NO5/c1-26(16-21-15-20(12-13-23(21)32-26)19-10-6-3-7-11-19)17-31-25(30)27-22(24(28)29)14-18-8-4-2-5-9-18/h3-4,6-13,15,22H,2,5,14,16-17H2,1H3,(H,27,30)(H,28,29)
InChIKeyUSKHVXAHENXKGW-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.89
Rot. Bonds7

About 3-cyclohexa-1,5-dien-1-yl-2-[(2-methyl-5-phenyl-3H-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid

3-cyclohexa-1,5-dien-1-yl-2-[(2-methyl-5-phenyl-3H-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid (PubChem CID 142085114) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-2-[(2-methyl-5-phenyl-3H-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-2-[(2-methyl-5-phenyl-3H-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
PubChem CID142085114
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name3-cyclohexa-1,5-dien-1-yl-2-[(2-methyl-5-phenyl-3H-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid
SMILESCC1(COC(=O)NC(CC2=CCCC=C2)C(=O)O)Cc2cc(-c3ccccc3)ccc2O1
InChIInChI=1S/C26H27NO5/c1-26(16-21-15-20(12-13-23(21)32-26)19-10-6-3-7-11-19)17-31-25(30)27-22(24(28)29)14-18-8-4-2-5-9-18/h3-4,6-13,15,22H,2,5,14,16-17H2,1H3,(H,27,30)(H,28,29)
InChIKeyUSKHVXAHENXKGW-UHFFFAOYSA-N
XLogP4.89
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid
CID 22094676
(2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid
CID 70319472
3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 91976836
2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid
CID 118985810
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-2-[[2-(6-hydroxy-7-methoxy-2-methyl-3,4-dihydrochromen-2-yl)acetyl]amino]-3-phenylpropanoic acid
CID 162674033
(2S)-3-(3,4-dihydro-2H-chromen-6-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155588186
(2S)-3-[4-[3-(carbamoylamino)phenyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59901422
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
(2R)-3-(4-ethyl-4-hydroxycyclohexa-1,5-dien-1-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 175695189
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-fluorobenzoic acid
CID 62324133
cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate
CID 144763143

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2-[(2-methyl-5-phenyl-3H-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-2-[(2-methyl-5-phenyl-3H-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid (CID 142085114) is 3-cyclohexa-1,5-dien-1-yl-2-[(2-methyl-5-phenyl-3H-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-2-[(2-methyl-5-phenyl-3H-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-2-[(2-methyl-5-phenyl-3H-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid is CC1(COC(=O)NC(CC2=CCCC=C2)C(=O)O)Cc2cc(-c3ccccc3)ccc2O1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-2-[(2-methyl-5-phenyl-3H-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid?
The InChIKey is USKHVXAHENXKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-26(16-21-15-20(12-13-23(21)32-26)19-10-6-3-7-11-19)17-31-25(30)27-22(24(28)29)14-18-8-4-2-5-9-18/h3-4,6-13,15,22H,2,5,14,16-17H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-2-[(2-methyl-5-phenyl-3H-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid?
3-cyclohexa-1,5-dien-1-yl-2-[(2-methyl-5-phenyl-3H-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid has a molecular weight of 433.50 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-2-[(2-methyl-5-phenyl-3H-1-benzofuran-2-yl)methoxycarbonylamino]propanoic acid is sourced from PubChem (CID 142085114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).