(2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid

C41H48N2O10 — CID 175979842

IUPAC(2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid
SMILESCOC[C@@H](OC(=O)Nc1c2c(cc3c1CCC3)CCC2)C(=O)O.COC[C@@H](OC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccccc1)C(=O)O
InChIInChI=1S/C24H27NO5.C17H21NO5/c1-29-14-20(24(27)28)30-22(15-7-3-2-4-8-15)23(26)25-21-18-11-5-9-16(18)13-17-10-6-12-19(17)21;1-22-9-14(16(19)20)23-17(21)18-15-12-6-2-4-10(12)8-11-5-3-7-13(11)15/h2-4,7-8,13,20,22H,5-6,9-12,14H2,1H3,(H,25,26)(H,27,28);8,14H,2-7,9H2,1H3,(H,18,21)(H,19,20)/t20-,22?;14-/m11/s1
InChIKeyCKTNUKPHWBTMMG-KCHJCPMHSA-N
MW728.84 g/mol
LogP5.77
Rot. Bonds13

About (2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid

(2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid (PubChem CID 175979842) has the molecular formula C41H48N2O10 and a molecular weight of 728.84 g/mol. Its IUPAC name is (2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid
PubChem CID175979842
Molecular FormulaC41H48N2O10
Molecular Weight728.84 g/mol
Exact Mass728.33
IUPAC Name(2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid
SMILESCOC[C@@H](OC(=O)Nc1c2c(cc3c1CCC3)CCC2)C(=O)O.COC[C@@H](OC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccccc1)C(=O)O
InChIInChI=1S/C24H27NO5.C17H21NO5/c1-29-14-20(24(27)28)30-22(15-7-3-2-4-8-15)23(26)25-21-18-11-5-9-16(18)13-17-10-6-12-19(17)21;1-22-9-14(16(19)20)23-17(21)18-15-12-6-2-4-10(12)8-11-5-3-7-13(11)15/h2-4,7-8,13,20,22H,5-6,9-12,14H2,1H3,(H,25,26)(H,27,28);8,14H,2-7,9H2,1H3,(H,18,21)(H,19,20)/t20-,22?;14-/m11/s1
InChIKeyCKTNUKPHWBTMMG-KCHJCPMHSA-N
XLogP5.77
TPSA169.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.84
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid?
The IUPAC name of (2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid (CID 175979842) is (2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid.
What is the SMILES notation for (2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid?
The canonical SMILES for (2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid is COC[C@@H](OC(=O)Nc1c2c(cc3c1CCC3)CCC2)C(=O)O.COC[C@@H](OC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid?
The InChIKey is CKTNUKPHWBTMMG-KCHJCPMHSA-N. The full InChI is InChI=1S/C24H27NO5.C17H21NO5/c1-29-14-20(24(27)28)30-22(15-7-3-2-4-8-15)23(26)25-21-18-11-5-9-16(18)13-17-10-6-12-19(17)21;1-22-9-14(16(19)20)23-17(21)18-15-12-6-2-4-10(12)8-11-5-3-7-13(11)15/h2-4,7-8,13,20,22H,5-6,9-12,14H2,1H3,(H,25,26)(H,27,28);8,14H,2-7,9H2,1H3,(H,18,21)(H,19,20)/t20-,22?;14-/m11/s1.
What are the key properties of (2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid?
(2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid has a molecular weight of 728.84 g/mol, XLogP of 5.77, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid is sourced from PubChem (CID 175979842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).