ethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate

C19H21ClN2O6 — CID 118281955

IUPACethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate
SMILESCCNC(=O)CC[C@@H](NC(=O)c1cc2cccc(Cl)c2oc1=O)C(=O)OCC
InChIInChI=1S/C19H21ClN2O6/c1-3-21-15(23)9-8-14(19(26)27-4-2)22-17(24)12-10-11-6-5-7-13(20)16(11)28-18(12)25/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,21,23)(H,22,24)/t14-/m1/s1
InChIKeyVZBXRMJJBRRUET-CQSZACIVSA-N
MW408.84 g/mol
LogP2.02
Rot. Bonds8

About ethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate

ethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate (PubChem CID 118281955) has the molecular formula C19H21ClN2O6 and a molecular weight of 408.84 g/mol. Its IUPAC name is ethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate
PubChem CID118281955
Molecular FormulaC19H21ClN2O6
Molecular Weight408.84 g/mol
Exact Mass408.11
IUPAC Nameethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate
SMILESCCNC(=O)CC[C@@H](NC(=O)c1cc2cccc(Cl)c2oc1=O)C(=O)OCC
InChIInChI=1S/C19H21ClN2O6/c1-3-21-15(23)9-8-14(19(26)27-4-2)22-17(24)12-10-11-6-5-7-13(20)16(11)28-18(12)25/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,21,23)(H,22,24)/t14-/m1/s1
InChIKeyVZBXRMJJBRRUET-CQSZACIVSA-N
XLogP2.02
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate
CID 118281899
8-chloro-2-oxo-N-[(2R)-pentan-2-yl]chromene-3-carboxamide
CID 100794915
8-chloro-2-oxo-N-[(2S)-pentan-2-yl]chromene-3-carboxamide
CID 100794917
ethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate
CID 118281959
8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 100794958
8-chloro-N-(2-ethyl-6-methylphenyl)-2-oxochromene-3-carboxamide
CID 100794759
ethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate
CID 2139759
N-butan-2-yl-8-methyl-2-oxochromene-3-carboxamide
CID 133155176
N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide
CID 100794085
8-chloro-2-oxo-N-(2,4,6-trimethylphenyl)chromene-3-carboxamide
CID 100794927
8-chloro-2-oxo-N-(2-phenylethyl)chromene-3-carboxamide
CID 100794727
8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 100794922

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate?
The IUPAC name of ethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate (CID 118281955) is ethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate.
What is the SMILES notation for ethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate?
The canonical SMILES for ethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate is CCNC(=O)CC[C@@H](NC(=O)c1cc2cccc(Cl)c2oc1=O)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate?
The InChIKey is VZBXRMJJBRRUET-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21ClN2O6/c1-3-21-15(23)9-8-14(19(26)27-4-2)22-17(24)12-10-11-6-5-7-13(20)16(11)28-18(12)25/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,21,23)(H,22,24)/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate?
ethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate has a molecular weight of 408.84 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate is sourced from PubChem (CID 118281955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).