2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C26H30N2O7 — CID 56987623

IUPAC2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCCOCCNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H30N2O7/c1-16(28-25(32)35-26(2,3)4)24(31)34-15-14-33-13-12-27-20-11-7-10-19-21(20)23(30)18-9-6-5-8-17(18)22(19)29/h5-11,16,27H,12-15H2,1-4H3,(H,28,32)/t16-/m1/s1
InChIKeyDIGZXJIUKOMFEH-MRXNPFEDSA-N
MW482.53 g/mol
LogP3.35
Rot. Bonds9

About 2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 56987623) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is 2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID56987623
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCCOCCNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H30N2O7/c1-16(28-25(32)35-26(2,3)4)24(31)34-15-14-33-13-12-27-20-11-7-10-19-21(20)23(30)18-9-6-5-8-17(18)22(19)29/h5-11,16,27H,12-15H2,1-4H3,(H,28,32)/t16-/m1/s1
InChIKeyDIGZXJIUKOMFEH-MRXNPFEDSA-N
XLogP3.35
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-[(9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 54198656
tert-butyl N-[2-[2-[2-[2-[(1,3-dioxoisoindol-4-yl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 163291733
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
2-aminoethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91323049
(1,3-dioxoisoindol-2-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162341735
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethyl 2-methylprop-2-enoate
CID 122369421
ditert-butyl 2-[[4-[4-[(9,10-dioxoanthracen-1-yl)amino]butanoylamino]phenyl]methyl]propanedioate
CID 11801894
3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54377200
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate;tert-butyl N-[2-[2-[2-(3-methyl-2-nitroanilino)ethoxy]ethoxy]ethyl]carbamate
CID 142616030
tert-butyl N-[(2R)-2-amino-3-phenylpropanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]carbamate
CID 67637101

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 56987623) is 2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCCOCCNc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is DIGZXJIUKOMFEH-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H30N2O7/c1-16(28-25(32)35-26(2,3)4)24(31)34-15-14-33-13-12-27-20-11-7-10-19-21(20)23(30)18-9-6-5-8-17(18)22(19)29/h5-11,16,27H,12-15H2,1-4H3,(H,28,32)/t16-/m1/s1.
What are the key properties of 2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 482.53 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(9,10-dioxoanthracen-1-yl)amino]ethoxy]ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 56987623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).