3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C27H32N2O6 — CID 54198656

IUPAC3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H32N2O6/c1-16(2)22(29-26(33)35-27(3,4)5)25(32)34-15-9-14-28-20-13-8-12-19-21(20)24(31)18-11-7-6-10-17(18)23(19)30/h6-8,10-13,16,22,28H,9,14-15H2,1-5H3,(H,29,33)/t22-/m0/s1
InChIKeyPNQOUDBPXAQBQF-QFIPXVFZSA-N
MW480.56 g/mol
LogP4.36
Rot. Bonds8

About 3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 54198656) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID54198656
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H32N2O6/c1-16(2)22(29-26(33)35-27(3,4)5)25(32)34-15-9-14-28-20-13-8-12-19-21(20)24(31)18-11-7-6-10-17(18)23(19)30/h6-8,10-13,16,22,28H,9,14-15H2,1-5H3,(H,29,33)/t22-/m0/s1
InChIKeyPNQOUDBPXAQBQF-QFIPXVFZSA-N
XLogP4.36
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 56987623
3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54377200
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
2-(phenylmethoxycarbonylamino)ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166063098
methyl 2-[(9,10-dioxoanthracen-1-yl)carbamoylamino]-3-methylbutanoate
CID 4839814
chloromethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 18629485
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864
[(E)-3-phenylprop-2-enyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 147592214
(1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
CID 166957872
tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate
CID 10808634
1-[2-(2-aminoethylamino)ethylamino]anthracene-9,10-dione;platinum(2+);dichloride
CID 3076422
1-(3-aminopropylamino)anthracene-9,10-dione;dichloroplatinum(2+);ethylazanium
CID 44826255

Frequently Asked Questions

What is the IUPAC name of 3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of 3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 54198656) is 3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for 3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for 3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCCNc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is PNQOUDBPXAQBQF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-16(2)22(29-26(33)35-27(3,4)5)25(32)34-15-9-14-28-20-13-8-12-19-21(20)24(31)18-11-7-6-10-17(18)23(19)30/h6-8,10-13,16,22,28H,9,14-15H2,1-5H3,(H,29,33)/t22-/m0/s1.
What are the key properties of 3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 480.56 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 54198656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).