[2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C27H30N2O8 — CID 40786441

IUPAC[2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)c(C)oc2c1
InChIInChI=1S/C27H30N2O8/c1-7-15(2)23(28-26(32)37-27(4,5)6)25(31)36-19-12-13-20-21(14-19)35-16(3)22(24(20)30)17-8-10-18(11-9-17)29(33)34/h8-15,23H,7H2,1-6H3,(H,28,32)/t15-,23-/m0/s1
InChIKeyUNJSUMXTMBCDEV-WNSKOXEYSA-N
MW510.54 g/mol
LogP5.52
Rot. Bonds7

About [2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 40786441) has the molecular formula C27H30N2O8 and a molecular weight of 510.54 g/mol. Its IUPAC name is [2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name[2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID40786441
Molecular FormulaC27H30N2O8
Molecular Weight510.54 g/mol
Exact Mass510.20
IUPAC Name[2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)c(C)oc2c1
InChIInChI=1S/C27H30N2O8/c1-7-15(2)23(28-26(32)37-27(4,5)6)25(31)36-19-12-13-20-21(14-19)35-16(3)22(24(20)30)17-8-10-18(11-9-17)29(33)34/h8-15,23H,7H2,1-6H3,(H,28,32)/t15-,23-/m0/s1
InChIKeyUNJSUMXTMBCDEV-WNSKOXEYSA-N
XLogP5.52
TPSA137.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 21204112
[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 92851476
[3-(4-nitrophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3819689
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2830452
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate
CID 4202898
[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 16957497
(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
CID 133126627
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2322884
tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate
CID 99793865
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3715301
2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142339580

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of [2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 40786441) is [2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for [2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for [2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)c(C)oc2c1.
What is the InChIKey of [2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is UNJSUMXTMBCDEV-WNSKOXEYSA-N. The full InChI is InChI=1S/C27H30N2O8/c1-7-15(2)23(28-26(32)37-27(4,5)6)25(31)36-19-12-13-20-21(14-19)35-16(3)22(24(20)30)17-8-10-18(11-9-17)29(33)34/h8-15,23H,7H2,1-6H3,(H,28,32)/t15-,23-/m0/s1.
What are the key properties of [2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 510.54 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(4-nitrophenyl)-4-oxochromen-7-yl] (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 40786441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).