ethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate

C19H21N3O8 — CID 118281959

IUPACethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate
SMILESCCNC(=O)CC[C@H](NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O)C(=O)OCC
InChIInChI=1S/C19H21N3O8/c1-3-20-16(23)8-6-14(19(26)29-4-2)21-17(24)13-10-11-9-12(22(27)28)5-7-15(11)30-18(13)25/h5,7,9-10,14H,3-4,6,8H2,1-2H3,(H,20,23)(H,21,24)/t14-/m0/s1
InChIKeyYJNYEOJYJVXWLV-AWEZNQCLSA-N
MW419.39 g/mol
LogP1.28
Rot. Bonds9

About ethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate

ethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate (PubChem CID 118281959) has the molecular formula C19H21N3O8 and a molecular weight of 419.39 g/mol. Its IUPAC name is ethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate
PubChem CID118281959
Molecular FormulaC19H21N3O8
Molecular Weight419.39 g/mol
Exact Mass419.13
IUPAC Nameethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate
SMILESCCNC(=O)CC[C@H](NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O)C(=O)OCC
InChIInChI=1S/C19H21N3O8/c1-3-20-16(23)8-6-14(19(26)29-4-2)21-17(24)13-10-11-9-12(22(27)28)5-7-15(11)30-18(13)25/h5,7,9-10,14H,3-4,6,8H2,1-2H3,(H,20,23)(H,21,24)/t14-/m0/s1
InChIKeyYJNYEOJYJVXWLV-AWEZNQCLSA-N
XLogP1.28
TPSA157.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(ethylamino)-2-[(8-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate
CID 118281899
ethyl (2R)-2-[(8-chloro-2-oxochromene-3-carbonyl)amino]-5-(ethylamino)-5-oxopentanoate
CID 118281955
ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate
CID 42584023
N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide
CID 22299683
ethyl 7-nitro-2-oxochromene-3-carboxylate
CID 3027556
6-methoxy-2-oxo-N-pentan-2-ylchromene-3-carboxamide
CID 133184087
N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 712627
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide
CID 1259055
6-nitro-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 714835
methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 1247170

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate?
The IUPAC name of ethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate (CID 118281959) is ethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate.
What is the SMILES notation for ethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate?
The canonical SMILES for ethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate is CCNC(=O)CC[C@H](NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O)C(=O)OCC.
What is the InChIKey of ethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate?
The InChIKey is YJNYEOJYJVXWLV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O8/c1-3-20-16(23)8-6-14(19(26)29-4-2)21-17(24)13-10-11-9-12(22(27)28)5-7-15(11)30-18(13)25/h5,7,9-10,14H,3-4,6,8H2,1-2H3,(H,20,23)(H,21,24)/t14-/m0/s1.
What are the key properties of ethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate?
ethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate has a molecular weight of 419.39 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate is sourced from PubChem (CID 118281959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).