ethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate

C27H22N2O7 — CID 42583993

IUPACethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)c1ccc(C)cc1
InChIInChI=1S/C27H22N2O7/c1-3-36-22(30)14-21(16-10-8-15(2)9-11-16)28-27(33)20-13-12-19-23(24(20)29(34)35)26(32)18-7-5-4-6-17(18)25(19)31/h4-13,21H,3,14H2,1-2H3,(H,28,33)/t21-/m0/s1
InChIKeyGZXIWFWZAGBXET-NRFANRHFSA-N
MW486.48 g/mol
LogP4.10
Rot. Bonds7

About ethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate

ethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate (PubChem CID 42583993) has the molecular formula C27H22N2O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is ethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate
PubChem CID42583993
Molecular FormulaC27H22N2O7
Molecular Weight486.48 g/mol
Exact Mass486.14
IUPAC Nameethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)c1ccc(C)cc1
InChIInChI=1S/C27H22N2O7/c1-3-36-22(30)14-21(16-10-8-15(2)9-11-16)28-27(33)20-13-12-19-23(24(20)29(34)35)26(32)18-7-5-4-6-17(18)25(19)31/h4-13,21H,3,14H2,1-2H3,(H,28,33)/t21-/m0/s1
InChIKeyGZXIWFWZAGBXET-NRFANRHFSA-N
XLogP4.10
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694425
ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate
CID 3908606
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
CID 7310583
ethyl (3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7310541
N-(4-chlorophenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 3126039
N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 4917485
propan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate
CID 46698905
ethyl 3-(4-methoxyphenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 4042935
ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 40849661
ethyl 3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 5115973
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate?
The IUPAC name of ethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate (CID 42583993) is ethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate?
The canonical SMILES for ethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate is CCOC(=O)C[C@H](NC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate?
The InChIKey is GZXIWFWZAGBXET-NRFANRHFSA-N. The full InChI is InChI=1S/C27H22N2O7/c1-3-36-22(30)14-21(16-10-8-15(2)9-11-16)28-27(33)20-13-12-19-23(24(20)29(34)35)26(32)18-7-5-4-6-17(18)25(19)31/h4-13,21H,3,14H2,1-2H3,(H,28,33)/t21-/m0/s1.
What are the key properties of ethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate?
ethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate has a molecular weight of 486.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate is sourced from PubChem (CID 42583993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).