(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid

C22H24N2O4 — CID 146503683

IUPAC(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)N[C@H](Cc1cccc(O)c1)C(=O)O
InChIInChI=1S/C22H24N2O4/c25-16-7-1-4-13(10-16)11-19(21(26)27)23-22(28)24-20-17-8-2-5-14(17)12-15-6-3-9-18(15)20/h1,4,7,10,12,19,25H,2-3,5-6,8-9,11H2,(H,26,27)(H2,23,24,28)/t19-/m1/s1
InChIKeyGBXPWCDIWBBTHF-LJQANCHMSA-N
MW380.44 g/mol
LogP3.19
Rot. Bonds5

About (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid

(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid (PubChem CID 146503683) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid
PubChem CID146503683
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)N[C@H](Cc1cccc(O)c1)C(=O)O
InChIInChI=1S/C22H24N2O4/c25-16-7-1-4-13(10-16)11-19(21(26)27)23-22(28)24-20-17-8-2-5-14(17)12-15-6-3-9-18(15)20/h1,4,7,10,12,19,25H,2-3,5-6,8-9,11H2,(H,26,27)(H2,23,24,28)/t19-/m1/s1
InChIKeyGBXPWCDIWBBTHF-LJQANCHMSA-N
XLogP3.19
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoate
CID 135331060
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(2-hydroxyphenyl)propanoate
CID 146503657
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoate
CID 146503692
3-[4-[3-[Heptylcarbamoyl(methyl)amino]phenyl]-3-hydroxyphenyl]propanoic acid
CID 11603985
Methyl 3-[2-hydroxy-3'-(1-methyl-3-pentylureido)biphenyl-4-yl]propanoate
CID 67273049
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoate
CID 135331061
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid
CID 135331241
2-(1,2,3,5,6,7-Hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid
CID 135331244
(2S)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoic acid
CID 135331379
Methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoate
CID 146503643
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 146503660
2-(1,2,3,5,6,7-Hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 146503662

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid (CID 146503683) is (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid is O=C(Nc1c2c(cc3c1CCC3)CCC2)N[C@H](Cc1cccc(O)c1)C(=O)O.
What is the InChIKey of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid?
The InChIKey is GBXPWCDIWBBTHF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-16-7-1-4-13(10-16)11-19(21(26)27)23-22(28)24-20-17-8-2-5-14(17)12-15-6-3-9-18(15)20/h1,4,7,10,12,19,25H,2-3,5-6,8-9,11H2,(H,26,27)(H2,23,24,28)/t19-/m1/s1.
What are the key properties of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid?
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid has a molecular weight of 380.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(3-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 146503683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).