1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C51H58N2O12 — CID 164977524

IUPAC1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESC=CCOC(=O)C[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C27H31NO6.C24H27NO6/c1-6-15-32-24(29)16-23(25(30)34-27(2,3)4)28(5)26(31)33-17-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22;1-24(2,3)31-22(28)20(13-21(26)27)25(4)23(29)30-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h6-14,22-23H,1,15-17H2,2-5H3;5-12,19-20H,13-14H2,1-4H3,(H,26,27)/t23-;20-/m00/s1
InChIKeyDZPWAZBFFWALQW-LZZBODFTSA-N
MW891.03 g/mol
LogP8.75
Rot. Bonds14

About 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 164977524) has the molecular formula C51H58N2O12 and a molecular weight of 891.03 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID164977524
Molecular FormulaC51H58N2O12
Molecular Weight891.03 g/mol
Exact Mass890.40
IUPAC Name1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESC=CCOC(=O)C[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C27H31NO6.C24H27NO6/c1-6-15-32-24(29)16-23(25(30)34-27(2,3)4)28(5)26(31)33-17-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22;1-24(2,3)31-22(28)20(13-21(26)27)25(4)23(29)30-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h6-14,22-23H,1,15-17H2,2-5H3;5-12,19-20H,13-14H2,1-4H3,(H,26,27)/t23-;20-/m00/s1
InChIKeyDZPWAZBFFWALQW-LZZBODFTSA-N
XLogP8.75
TPSA175.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.03
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate
CID 169230600
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate
CID 155135673
tert-butyl 4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoate
CID 175492314
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 172915965
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate
CID 167140391
1-O-tert-butyl 5-O-(1,3-dioxoisoindol-2-yl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanedioate;(4S)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 165063178
5-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 162054957
prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetate
CID 164550281
tert-butyl (2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]propanoate
CID 162703992
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
prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate
CID 169025068

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 164977524) is 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is C=CCOC(=O)C[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is DZPWAZBFFWALQW-LZZBODFTSA-N. The full InChI is InChI=1S/C27H31NO6.C24H27NO6/c1-6-15-32-24(29)16-23(25(30)34-27(2,3)4)28(5)26(31)33-17-22-20-13-9-7-11-18(20)19-12-8-10-14-21(19)22;1-24(2,3)31-22(28)20(13-21(26)27)25(4)23(29)30-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h6-14,22-23H,1,15-17H2,2-5H3;5-12,19-20H,13-14H2,1-4H3,(H,26,27)/t23-;20-/m00/s1.
What are the key properties of 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 891.03 g/mol, XLogP of 8.75, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 164977524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).