(2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid

C25H24N2O6 — CID 163358668

IUPAC(2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1c(C)c2ccc(OC(C)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O
InChIInChI=1S/C25H24N2O6/c1-13-14(2)25(31)33-22-11-17(8-9-18(13)22)32-15(3)23(28)27-21(24(29)30)10-16-12-26-20-7-5-4-6-19(16)20/h4-9,11-12,15,21,26H,10H2,1-3H3,(H,27,28)(H,29,30)/t15?,21-/m1/s1
InChIKeyKKNOFXFXJSMTPD-MZVUKIKXSA-N
MW448.48 g/mol
LogP3.47
Rot. Bonds7

About (2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 163358668) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is (2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID163358668
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name(2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1c(C)c2ccc(OC(C)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O
InChIInChI=1S/C25H24N2O6/c1-13-14(2)25(31)33-22-11-17(8-9-18(13)22)32-15(3)23(28)27-21(24(29)30)10-16-12-26-20-7-5-4-6-19(16)20/h4-9,11-12,15,21,26H,10H2,1-3H3,(H,27,28)(H,29,30)/t15?,21-/m1/s1
InChIKeyKKNOFXFXJSMTPD-MZVUKIKXSA-N
XLogP3.47
TPSA121.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid
CID 4834479
(2S)-3-(1H-indol-3-yl)-2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]propanoate
CID 6973028
(2R)-2-[[2-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 40807819
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S,3R)-2-[[(2S)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 6353597
(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid
CID 95374185
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
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
(2S)-2-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 99781258
(2R)-2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 99781259
(2R)-3-(1H-indol-3-yl)-2-[[2-[4-(1-oxoisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid
CID 124931905
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 163358668) is (2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid is Cc1c(C)c2ccc(OC(C)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O.
What is the InChIKey of (2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is KKNOFXFXJSMTPD-MZVUKIKXSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-13-14(2)25(31)33-22-11-17(8-9-18(13)22)32-15(3)23(28)27-21(24(29)30)10-16-12-26-20-7-5-4-6-19(16)20/h4-9,11-12,15,21,26H,10H2,1-3H3,(H,27,28)(H,29,30)/t15?,21-/m1/s1.
What are the key properties of (2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 448.48 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 163358668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).