2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid

C19H25NO3 — CID 120530686

IUPAC2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1
InChIInChI=1S/C19H25NO3/c21-18(22)11-13-4-3-7-17(10-13)20-19(23)16-9-8-14-5-1-2-6-15(14)12-16/h3-4,7,10,14-16H,1-2,5-6,8-9,11-12H2,(H,20,23)(H,21,22)
InChIKeySHUKVEHDQVHDLB-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.86
Rot. Bonds4

About 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid

2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid (PubChem CID 120530686) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid
PubChem CID120530686
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1
InChIInChI=1S/C19H25NO3/c21-18(22)11-13-4-3-7-17(10-13)20-19(23)16-9-8-14-5-1-2-6-15(14)12-16/h3-4,7,10,14-16H,1-2,5-6,8-9,11-12H2,(H,20,23)(H,21,22)
InChIKeySHUKVEHDQVHDLB-UHFFFAOYSA-N
XLogP3.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-[(2-cyclohexylcyclopropanecarbonyl)amino]phenyl]acetic acid
CID 119351630
2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid
CID 120523542
2-[3-[(2-cyclopropylcyclopropanecarbonyl)amino]phenyl]acetic acid
CID 75482501
2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid
CID 119352029
2-[3-(piperidine-2-carbonylamino)phenyl]acetic acid
CID 65350284
2-[3-[[2-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]phenyl]acetic acid
CID 119351907
3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid
CID 115339348
2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid
CID 154750724
N-[3-[[[(1R,3S)-3-cyclopropylcyclohexyl]carbamoylamino]methyl]phenyl]cyclohexanecarboxamide
CID 167928606
2-[3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]acetic acid
CID 65346582
2-[3-(cyclobutylmethylcarbamoylamino)phenyl]acetic acid
CID 65345766
N-[3-(chloromethyl)phenyl]cyclopropanecarboxamide
CID 114293194

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid?
The IUPAC name of 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid (CID 120530686) is 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid?
The canonical SMILES for 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid is O=C(O)Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1.
What is the InChIKey of 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid?
The InChIKey is SHUKVEHDQVHDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c21-18(22)11-13-4-3-7-17(10-13)20-19(23)16-9-8-14-5-1-2-6-15(14)12-16/h3-4,7,10,14-16H,1-2,5-6,8-9,11-12H2,(H,20,23)(H,21,22).
What are the key properties of 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid?
2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid has a molecular weight of 315.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenyl]acetic acid is sourced from PubChem (CID 120530686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).