1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate

C34H37NO7 — CID 165053014

IUPAC1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate
SMILESCC(C)(C)OC(=O)C(CCC(=O)NCC(=O)OCc1ccccc1)CC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H37NO7/c1-34(2,3)42-33(39)24(17-18-30(36)35-20-32(38)40-21-23-11-5-4-6-12-23)19-31(37)41-22-29-27-15-9-7-13-25(27)26-14-8-10-16-28(26)29/h4-16,24,29H,17-22H2,1-3H3,(H,35,36)
InChIKeyPYUKVXAOSWVDKZ-UHFFFAOYSA-N
MW571.67 g/mol
LogP5.33
Rot. Bonds12

About 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate

1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate (PubChem CID 165053014) has the molecular formula C34H37NO7 and a molecular weight of 571.67 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate
PubChem CID165053014
Molecular FormulaC34H37NO7
Molecular Weight571.67 g/mol
Exact Mass571.26
IUPAC Name1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate
SMILESCC(C)(C)OC(=O)C(CCC(=O)NCC(=O)OCc1ccccc1)CC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H37NO7/c1-34(2,3)42-33(39)24(17-18-30(36)35-20-32(38)40-21-23-11-5-4-6-12-23)19-31(37)41-22-29-27-15-9-7-13-25(27)26-14-8-10-16-28(26)29/h4-16,24,29H,17-22H2,1-3H3,(H,35,36)
InChIKeyPYUKVXAOSWVDKZ-UHFFFAOYSA-N
XLogP5.33
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 162054957
tert-butyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-[[2-[[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoate
CID 166964581
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
1-O-benzyl 4-O-tert-butyl 2-O-methyl (2R)-butane-1,2,4-tricarboxylate
CID 157475891
1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-(2-oxopropyl)butanedioate;5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid;methanamine
CID 162054956
1-O-benzyl 5-O-(9H-fluoren-9-ylmethyl) (2R)-2-(propan-2-yloxymethyl)pentanedioate
CID 163757826
tert-butyl 19-[[(2S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-1,5-dioxo-1-phenylmethoxypentan-2-yl]amino]-19-oxononadecanoate
CID 141489252
ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 167423902
(2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid
CID 161016208
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate
CID 153301488
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 147470453

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate (CID 165053014) is 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate is CC(C)(C)OC(=O)C(CCC(=O)NCC(=O)OCc1ccccc1)CC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate?
The InChIKey is PYUKVXAOSWVDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO7/c1-34(2,3)42-33(39)24(17-18-30(36)35-20-32(38)40-21-23-11-5-4-6-12-23)19-31(37)41-22-29-27-15-9-7-13-25(27)26-14-8-10-16-28(26)29/h4-16,24,29H,17-22H2,1-3H3,(H,35,36).
What are the key properties of 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate?
1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate has a molecular weight of 571.67 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate is sourced from PubChem (CID 165053014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).