methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate

C28H26N2O7 — CID 140829695

IUPACmethyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate
SMILESCOC(=O)C(NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H26N2O7/c1-35-18-13-11-17(12-14-18)26(32)25(27(33)36-2)30-24(31)15-29-28(34)37-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-14,23,25H,15-16H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyZQDHNGLVHFUSAP-UHFFFAOYSA-N
MW502.52 g/mol
LogP3.07
Rot. Bonds9

About methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate

methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate (PubChem CID 140829695) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate
PubChem CID140829695
Molecular FormulaC28H26N2O7
Molecular Weight502.52 g/mol
Exact Mass502.17
IUPAC Namemethyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate
SMILESCOC(=O)C(NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H26N2O7/c1-35-18-13-11-17(12-14-18)26(32)25(27(33)36-2)30-24(31)15-29-28(34)37-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-14,23,25H,15-16H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyZQDHNGLVHFUSAP-UHFFFAOYSA-N
XLogP3.07
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate with MolForge

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Related Compounds

dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
CID 141226367
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 165482688
(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 91810266
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
CID 7014947
9H-fluoren-9-ylmethyl N-[2-(4,4-dihydroxybutylamino)-2-oxoethyl]carbamate
CID 139455954
9H-fluoren-9-ylmethyl N-[2-(octadecylamino)-2-oxoethyl]carbamate
CID 102308355
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 162640819
methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoate
CID 24720878
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
tert-butyl N-[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate
CID 170946250
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate?
The IUPAC name of methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate (CID 140829695) is methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate is COC(=O)C(NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate?
The InChIKey is ZQDHNGLVHFUSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7/c1-35-18-13-11-17(12-14-18)26(32)25(27(33)36-2)30-24(31)15-29-28(34)37-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-14,23,25H,15-16H2,1-2H3,(H,29,34)(H,30,31).
What are the key properties of methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate?
methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate has a molecular weight of 502.52 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 140829695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).