(2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid

C27H25NO6 — CID 124931874

IUPAC(2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c([C@H]2Cc3ccccc3C(=O)O2)c1
InChIInChI=1S/C27H25NO6/c1-17-11-12-23(21(13-17)24-15-19-9-5-6-10-20(19)27(32)34-24)33-16-25(29)28-22(26(30)31)14-18-7-3-2-4-8-18/h2-13,22,24H,14-16H2,1H3,(H,28,29)(H,30,31)/t22-,24+/m0/s1
InChIKeyQHDGQVUNQLRUOI-LADGPHEKSA-N
MW459.50 g/mol
LogP3.64
Rot. Bonds8

About (2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 124931874) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is (2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid
PubChem CID124931874
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name(2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c([C@H]2Cc3ccccc3C(=O)O2)c1
InChIInChI=1S/C27H25NO6/c1-17-11-12-23(21(13-17)24-15-19-9-5-6-10-20(19)27(32)34-24)33-16-25(29)28-22(26(30)31)14-18-7-3-2-4-8-18/h2-13,22,24H,14-16H2,1H3,(H,28,29)(H,30,31)/t22-,24+/m0/s1
InChIKeyQHDGQVUNQLRUOI-LADGPHEKSA-N
XLogP3.64
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid (CID 124931874) is (2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid is Cc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c([C@H]2Cc3ccccc3C(=O)O2)c1.
What is the InChIKey of (2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is QHDGQVUNQLRUOI-LADGPHEKSA-N. The full InChI is InChI=1S/C27H25NO6/c1-17-11-12-23(21(13-17)24-15-19-9-5-6-10-20(19)27(32)34-24)33-16-25(29)28-22(26(30)31)14-18-7-3-2-4-8-18/h2-13,22,24H,14-16H2,1H3,(H,28,29)(H,30,31)/t22-,24+/m0/s1.
What are the key properties of (2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 459.50 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 124931874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).