(2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C30H26N2O6 — CID 40807819

IUPAC(2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12
InChIInChI=1S/C30H26N2O6/c1-18-22-12-11-21(15-27(22)38-30(36)24(18)13-19-7-3-2-4-8-19)37-17-28(33)32-26(29(34)35)14-20-16-31-25-10-6-5-9-23(20)25/h2-12,15-16,26,31H,13-14,17H2,1H3,(H,32,33)(H,34,35)/t26-/m1/s1
InChIKeyKCNFGXYFRIZDKE-AREMUKBSSA-N
MW510.55 g/mol
LogP4.36
Rot. Bonds9

About (2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 40807819) has the molecular formula C30H26N2O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is (2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID40807819
Molecular FormulaC30H26N2O6
Molecular Weight510.55 g/mol
Exact Mass510.18
IUPAC Name(2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12
InChIInChI=1S/C30H26N2O6/c1-18-22-12-11-21(15-27(22)38-30(36)24(18)13-19-7-3-2-4-8-19)37-17-28(33)32-26(29(34)35)14-20-16-31-25-10-6-5-9-23(20)25/h2-12,15-16,26,31H,13-14,17H2,1H3,(H,32,33)(H,34,35)/t26-/m1/s1
InChIKeyKCNFGXYFRIZDKE-AREMUKBSSA-N
XLogP4.36
TPSA121.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 163358668
3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
(2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid
CID 124931905
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 7232561
(2S)-3-(1H-indol-3-yl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoate
CID 6973504
3-(1H-indol-3-yl)-2-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
CID 3779151
3-(1H-indol-3-yl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]propanoic acid
CID 53263905
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 1304991
2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 6070525
(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 1078077
methyl (2S)-2-[(2-dibenzofuran-2-yloxyacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 51660269
3-(1H-indol-3-yl)-2-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]acetyl]amino]propanoic acid
CID 75531879

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 40807819) is (2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid is Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12.
What is the InChIKey of (2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is KCNFGXYFRIZDKE-AREMUKBSSA-N. The full InChI is InChI=1S/C30H26N2O6/c1-18-22-12-11-21(15-27(22)38-30(36)24(18)13-19-7-3-2-4-8-19)37-17-28(33)32-26(29(34)35)14-20-16-31-25-10-6-5-9-23(20)25/h2-12,15-16,26,31H,13-14,17H2,1H3,(H,32,33)(H,34,35)/t26-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 510.55 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 40807819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).