5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid

C19H22ClN3O7 — CID 3741271

IUPAC5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
SMILESCOc1cc2oc(=O)c(CC(=O)NC(CCCNC(N)=O)C(=O)O)c(C)c2cc1Cl
InChIInChI=1S/C19H22ClN3O7/c1-9-10-6-12(20)15(29-2)8-14(10)30-18(27)11(9)7-16(24)23-13(17(25)26)4-3-5-22-19(21)28/h6,8,13H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H3,21,22,28)
InChIKeyXBTNFUDZOFMOMP-UHFFFAOYSA-N
MW439.85 g/mol
LogP1.32
Rot. Bonds9

About 5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid

5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid (PubChem CID 3741271) has the molecular formula C19H22ClN3O7 and a molecular weight of 439.85 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
PubChem CID3741271
Molecular FormulaC19H22ClN3O7
Molecular Weight439.85 g/mol
Exact Mass439.11
IUPAC Name5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
SMILESCOc1cc2oc(=O)c(CC(=O)NC(CCCNC(N)=O)C(=O)O)c(C)c2cc1Cl
InChIInChI=1S/C19H22ClN3O7/c1-9-10-6-12(20)15(29-2)8-14(10)30-18(27)11(9)7-16(24)23-13(17(25)26)4-3-5-22-19(21)28/h6,8,13H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H3,21,22,28)
InChIKeyXBTNFUDZOFMOMP-UHFFFAOYSA-N
XLogP1.32
TPSA160.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.85
LogP ≤ 51.32
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'}

Analyze 5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 6851182
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 3789070
3-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propyl-dimethylazanium
CID 7599624
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-cyclopropylacetamide
CID 4908372
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4834312
3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 3790110
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4914071
(2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid
CID 6851429
5-(carbamoylamino)-2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3823244
(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 6351888
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(furan-2-ylmethyl)acetamide
CID 4914066
5-(carbamoylamino)-2-[3-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3716419

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid?
The IUPAC name of 5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid (CID 3741271) is 5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for 5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid is COc1cc2oc(=O)c(CC(=O)NC(CCCNC(N)=O)C(=O)O)c(C)c2cc1Cl.
What is the InChIKey of 5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid?
The InChIKey is XBTNFUDZOFMOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O7/c1-9-10-6-12(20)15(29-2)8-14(10)30-18(27)11(9)7-16(24)23-13(17(25)26)4-3-5-22-19(21)28/h6,8,13H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H3,21,22,28).
What are the key properties of 5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid?
5-(carbamoylamino)-2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid has a molecular weight of 439.85 g/mol, XLogP of 1.32, 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-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 3741271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).