5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid

C22H23N3O7 — CID 3441402

IUPAC5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid
SMILESCc1c(OCC(=O)NC(CCCNC(N)=O)C(=O)O)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C22H23N3O7/c1-12-17(9-8-14-13-5-2-3-6-15(13)21(29)32-19(12)14)31-11-18(26)25-16(20(27)28)7-4-10-24-22(23)30/h2-3,5-6,8-9,16H,4,7,10-11H2,1H3,(H,25,26)(H,27,28)(H3,23,24,30)
InChIKeyPQFYKVVBDPNVMA-UHFFFAOYSA-N
MW441.44 g/mol
LogP1.65
Rot. Bonds9

About 5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid

5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid (PubChem CID 3441402) has the molecular formula C22H23N3O7 and a molecular weight of 441.44 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid
PubChem CID3441402
Molecular FormulaC22H23N3O7
Molecular Weight441.44 g/mol
Exact Mass441.15
IUPAC Name5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid
SMILESCc1c(OCC(=O)NC(CCCNC(N)=O)C(=O)O)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C22H23N3O7/c1-12-17(9-8-14-13-5-2-3-6-15(13)21(29)32-19(12)14)31-11-18(26)25-16(20(27)28)7-4-10-24-22(23)30/h2-3,5-6,8-9,16H,4,7,10-11H2,1H3,(H,25,26)(H,27,28)(H3,23,24,30)
InChIKeyPQFYKVVBDPNVMA-UHFFFAOYSA-N
XLogP1.65
TPSA160.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.65
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 3412961
(2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 26917736
(2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid
CID 6851445
N-[3-(dimethylamino)propyl]-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 4911936
2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide;hydrate
CID 51059911
N-(3-hydroxypropyl)-3-methyl-2-[[2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]acetyl]amino]butanamide
CID 73400872
3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5237987
2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 5140703
N-(3-imidazol-1-ylpropyl)-2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 4973651
(2S)-5-(carbamoylamino)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoic acid
CID 6851406
(2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 6851182
(2S)-5-(carbamoylamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid
CID 127035774

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid?
The IUPAC name of 5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid (CID 3441402) is 5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid.
What is the SMILES notation for 5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid?
The canonical SMILES for 5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid is Cc1c(OCC(=O)NC(CCCNC(N)=O)C(=O)O)ccc2c1oc(=O)c1ccccc12.
What is the InChIKey of 5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid?
The InChIKey is PQFYKVVBDPNVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7/c1-12-17(9-8-14-13-5-2-3-6-15(13)21(29)32-19(12)14)31-11-18(26)25-16(20(27)28)7-4-10-24-22(23)30/h2-3,5-6,8-9,16H,4,7,10-11H2,1H3,(H,25,26)(H,27,28)(H3,23,24,30).
What are the key properties of 5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid?
5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid has a molecular weight of 441.44 g/mol, XLogP of 1.65, 9 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-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid is sourced from PubChem (CID 3441402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).