5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid

C24H25N3O8 — CID 3843774

IUPAC5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid
SMILESCOc1ccc(-c2cc(=O)oc3cc(OCC(=O)NC(CCCNC(N)=O)C(=O)O)ccc23)cc1
InChIInChI=1S/C24H25N3O8/c1-33-15-6-4-14(5-7-15)18-12-22(29)35-20-11-16(8-9-17(18)20)34-13-21(28)27-19(23(30)31)3-2-10-26-24(25)32/h4-9,11-12,19H,2-3,10,13H2,1H3,(H,27,28)(H,30,31)(H3,25,26,32)
InChIKeyYLWNKQZQXPFSHV-UHFFFAOYSA-N
MW483.48 g/mol
LogP1.87
Rot. Bonds11

About 5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid

5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid (PubChem CID 3843774) has the molecular formula C24H25N3O8 and a molecular weight of 483.48 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid
PubChem CID3843774
Molecular FormulaC24H25N3O8
Molecular Weight483.48 g/mol
Exact Mass483.16
IUPAC Name5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid
SMILESCOc1ccc(-c2cc(=O)oc3cc(OCC(=O)NC(CCCNC(N)=O)C(=O)O)ccc23)cc1
InChIInChI=1S/C24H25N3O8/c1-33-15-6-4-14(5-7-15)18-12-22(29)35-20-11-16(8-9-17(18)20)34-13-21(28)27-19(23(30)31)3-2-10-26-24(25)32/h4-9,11-12,19H,2-3,10,13H2,1H3,(H,27,28)(H,30,31)(H3,25,26,32)
InChIKeyYLWNKQZQXPFSHV-UHFFFAOYSA-N
XLogP1.87
TPSA170.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5428805
(2S)-5-(carbamoylamino)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoic acid
CID 6851406
(2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid
CID 1194304
2-(2-oxo-4-phenylchromen-7-yl)oxy-N-[(2R)-2-phenylpropyl]acetamide
CID 7996357
2-(2-oxo-4-phenylchromen-7-yl)oxy-N-[(2S)-2-phenylpropyl]acetamide
CID 7996359
N-(2,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetamide
CID 1297755
N-(butylcarbamoyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 8636135
3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 3653095
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 4668968
N-methyl-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetamide
CID 8806134
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 73256858
2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy-N-(pyridin-3-ylmethyl)acetamide
CID 4965250

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid?
The IUPAC name of 5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid (CID 3843774) is 5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid.
What is the SMILES notation for 5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid?
The canonical SMILES for 5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid is COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NC(CCCNC(N)=O)C(=O)O)ccc23)cc1.
What is the InChIKey of 5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid?
The InChIKey is YLWNKQZQXPFSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O8/c1-33-15-6-4-14(5-7-15)18-12-22(29)35-20-11-16(8-9-17(18)20)34-13-21(28)27-19(23(30)31)3-2-10-26-24(25)32/h4-9,11-12,19H,2-3,10,13H2,1H3,(H,27,28)(H,30,31)(H3,25,26,32).
What are the key properties of 5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid?
5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid has a molecular weight of 483.48 g/mol, XLogP of 1.87, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid is sourced from PubChem (CID 3843774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).