1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate

C24H25NO6 — CID 169230600

IUPAC1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate
SMILESC=CCOC(=O)C[C@@H](C(=O)OC)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H25NO6/c1-4-13-30-22(26)14-21(23(27)29-3)25(2)24(28)31-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h4-12,20-21H,1,13-15H2,2-3H3/t21-/m0/s1
InChIKeyHMTPHSITONVCTP-NRFANRHFSA-N
MW423.47 g/mol
LogP3.53
Rot. Bonds8

About 1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate

1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate (PubChem CID 169230600) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate
PubChem CID169230600
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate
SMILESC=CCOC(=O)C[C@@H](C(=O)OC)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H25NO6/c1-4-13-30-22(26)14-21(23(27)29-3)25(2)24(28)31-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h4-12,20-21H,1,13-15H2,2-3H3/t21-/m0/s1
InChIKeyHMTPHSITONVCTP-NRFANRHFSA-N
XLogP3.53
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
prop-2-enyl (3S)-3-[[2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]-4-(dimethylamino)-4-oxobutanoate
CID 167140391
prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetate
CID 164550281
prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate
CID 169025068
prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate
CID 164550283
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate
CID 155135673
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504
prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 167139879
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid
CID 177277346
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid
CID 177277736
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid
CID 155695385

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate?
The IUPAC name of 1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate (CID 169230600) is 1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate?
The canonical SMILES for 1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate is C=CCOC(=O)C[C@@H](C(=O)OC)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate?
The InChIKey is HMTPHSITONVCTP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25NO6/c1-4-13-30-22(26)14-21(23(27)29-3)25(2)24(28)31-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h4-12,20-21H,1,13-15H2,2-3H3/t21-/m0/s1.
What are the key properties of 1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate?
1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate has a molecular weight of 423.47 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate is sourced from PubChem (CID 169230600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).