5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid

C20H25N3O7 — CID 3412961

IUPAC5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
SMILESCCc1cc(=O)oc2c(C)c(OCC(=O)NC(CCCNC(N)=O)C(=O)O)ccc12
InChIInChI=1S/C20H25N3O7/c1-3-12-9-17(25)30-18-11(2)15(7-6-13(12)18)29-10-16(24)23-14(19(26)27)5-4-8-22-20(21)28/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,23,24)(H,26,27)(H3,21,22,28)
InChIKeyYUEYFAPJQFYRLD-UHFFFAOYSA-N
MW419.43 g/mol
LogP1.06
Rot. Bonds10

About 5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid

5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid (PubChem CID 3412961) has the molecular formula C20H25N3O7 and a molecular weight of 419.43 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
PubChem CID3412961
Molecular FormulaC20H25N3O7
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
SMILESCCc1cc(=O)oc2c(C)c(OCC(=O)NC(CCCNC(N)=O)C(=O)O)ccc12
InChIInChI=1S/C20H25N3O7/c1-3-12-9-17(25)30-18-11(2)15(7-6-13(12)18)29-10-16(24)23-14(19(26)27)5-4-8-22-20(21)28/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,23,24)(H,26,27)(H3,21,22,28)
InChIKeyYUEYFAPJQFYRLD-UHFFFAOYSA-N
XLogP1.06
TPSA160.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 26917736
5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid
CID 3441402
(2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid
CID 44667762
2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
CID 770817
2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid
CID 71951004
(2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid
CID 6351192
2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3731948
5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid
CID 3843774
propyl 2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetate
CID 2271747
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-octan-2-yl]acetamide
CID 8564343
3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5237987
N-[3-(dimethylamino)propyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide
CID 4903604

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid?
The IUPAC name of 5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid (CID 3412961) is 5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid.
What is the SMILES notation for 5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid?
The canonical SMILES for 5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid is CCc1cc(=O)oc2c(C)c(OCC(=O)NC(CCCNC(N)=O)C(=O)O)ccc12.
What is the InChIKey of 5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid?
The InChIKey is YUEYFAPJQFYRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O7/c1-3-12-9-17(25)30-18-11(2)15(7-6-13(12)18)29-10-16(24)23-14(19(26)27)5-4-8-22-20(21)28/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,23,24)(H,26,27)(H3,21,22,28).
What are the key properties of 5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid?
5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid has a molecular weight of 419.43 g/mol, XLogP of 1.06, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid is sourced from PubChem (CID 3412961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).