(2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid

C28H22N2O6 — CID 124931905

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid
SMILESO=C(COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C28H22N2O6/c31-26(30-24(27(32)33)13-19-15-29-23-8-4-3-6-21(19)23)16-35-20-11-9-17(10-12-20)25-14-18-5-1-2-7-22(18)28(34)36-25/h1-12,14-15,24,29H,13,16H2,(H,30,31)(H,32,33)/t24-/m1/s1
InChIKeyRYLGCICCHZFQJI-XMMPIXPASA-N
MW482.49 g/mol
LogP4.13
Rot. Bonds8

About (2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid (PubChem CID 124931905) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid
PubChem CID124931905
Molecular FormulaC28H22N2O6
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid
SMILESO=C(COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C28H22N2O6/c31-26(30-24(27(32)33)13-19-15-29-23-8-4-3-6-21(19)23)16-35-20-11-9-17(10-12-20)25-14-18-5-1-2-7-22(18)28(34)36-25/h1-12,14-15,24,29H,13,16H2,(H,30,31)(H,32,33)/t24-/m1/s1
InChIKeyRYLGCICCHZFQJI-XMMPIXPASA-N
XLogP4.13
TPSA121.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]butanedioic acid
CID 124931731
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
(2R)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]pentanedioic acid
CID 124931882
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 7232561
(2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 40807819
(2R)-3-(1H-indol-3-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 6958099
(2S)-3-(1H-indol-3-yl)-2-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
CID 6963896
3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid
CID 53263905
3-(1H-indol-3-yl)-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]acetyl]amino]propanoic acid
CID 75531879
(2S)-3-(1H-indol-3-yl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoate
CID 6973504
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 59096141

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid (CID 124931905) is (2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid is O=C(COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid?
The InChIKey is RYLGCICCHZFQJI-XMMPIXPASA-N. The full InChI is InChI=1S/C28H22N2O6/c31-26(30-24(27(32)33)13-19-15-29-23-8-4-3-6-21(19)23)16-35-20-11-9-17(10-12-20)25-14-18-5-1-2-7-22(18)28(34)36-25/h1-12,14-15,24,29H,13,16H2,(H,30,31)(H,32,33)/t24-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid has a molecular weight of 482.49 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 124931905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).