(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid

C23H26N2O4 — CID 146503660

IUPAC(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)N[C@H](Cc1cccc(CO)c1)C(=O)O
InChIInChI=1S/C23H26N2O4/c26-13-15-5-1-4-14(10-15)11-20(22(27)28)24-23(29)25-21-18-8-2-6-16(18)12-17-7-3-9-19(17)21/h1,4-5,10,12,20,26H,2-3,6-9,11,13H2,(H,27,28)(H2,24,25,29)/t20-/m1/s1
InChIKeyLBIVGXIRGBOPJY-HXUWFJFHSA-N
MW394.47 g/mol
LogP2.97
Rot. Bonds6

About (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid

(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid (PubChem CID 146503660) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid
PubChem CID146503660
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)N[C@H](Cc1cccc(CO)c1)C(=O)O
InChIInChI=1S/C23H26N2O4/c26-13-15-5-1-4-14(10-15)11-20(22(27)28)24-23(29)25-21-18-8-2-6-16(18)12-17-7-3-9-19(17)21/h1,4-5,10,12,20,26H,2-3,6-9,11,13H2,(H,27,28)(H2,24,25,29)/t20-/m1/s1
InChIKeyLBIVGXIRGBOPJY-HXUWFJFHSA-N
XLogP2.97
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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)butanedioic acid
CID 146503701
4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 146503652
methyl (2R)-2-amino-3-phenylpropanoate;methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-phenylpropanoate;hydrochloride
CID 159689199
methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
CID 162659475
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(2-methylidenepyrrolidin-1-yl)phenyl]propanoate
CID 163478943
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
CID 3763107
1-[amino-[3-(hydroxymethyl)phenyl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146570547
(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4032418

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid?
The IUPAC name of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid (CID 146503660) is (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid is O=C(Nc1c2c(cc3c1CCC3)CCC2)N[C@H](Cc1cccc(CO)c1)C(=O)O.
What is the InChIKey of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid?
The InChIKey is LBIVGXIRGBOPJY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N2O4/c26-13-15-5-1-4-14(10-15)11-20(22(27)28)24-23(29)25-21-18-8-2-6-16(18)12-17-7-3-9-19(17)21/h1,4-5,10,12,20,26H,2-3,6-9,11,13H2,(H,27,28)(H2,24,25,29)/t20-/m1/s1.
What are the key properties of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid?
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid has a molecular weight of 394.47 g/mol, XLogP of 2.97, 6 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-(hydroxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 146503660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).