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

C24H27NO5 — CID 175028967

IUPAC(2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid
SMILESCOC[C@@H](OC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccccc1)C(=O)O
InChIInChI=1S/C24H27NO5/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/h2-4,7-8,13,20,22H,5-6,9-12,14H2,1H3,(H,25,26)(H,27,28)/t20-,22?/m1/s1
InChIKeyMTLLFGZMLXHBRJ-PSDZMVHGSA-N
MW409.48 g/mol
LogP3.46
Rot. Bonds8

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

(2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid (PubChem CID 175028967) has the molecular formula C24H27NO5 and a molecular weight of 409.48 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.

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
PubChem CID175028967
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid
SMILESCOC[C@@H](OC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)c1ccccc1)C(=O)O
InChIInChI=1S/C24H27NO5/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/h2-4,7-8,13,20,22H,5-6,9-12,14H2,1H3,(H,25,26)(H,27,28)/t20-,22?/m1/s1
InChIKeyMTLLFGZMLXHBRJ-PSDZMVHGSA-N
XLogP3.46
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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?
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 (CID 175028967) is (2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-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?
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 is 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?
The InChIKey is MTLLFGZMLXHBRJ-PSDZMVHGSA-N. The full InChI is InChI=1S/C24H27NO5/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/h2-4,7-8,13,20,22H,5-6,9-12,14H2,1H3,(H,25,26)(H,27,28)/t20-,22?/m1/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-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid has a molecular weight of 409.48 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 175028967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).