9H-fluoren-9-ylmethyl carbonochloridate;methyl (2S)-2-amino-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate

C50H57ClN4O12 — CID 157270946

IUPAC9H-fluoren-9-ylmethyl carbonochloridate;methyl (2S)-2-amino-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate
SMILESC=CCOC(=O)N(C)C[C@](C)(N)C(=O)OC.C=CCOC(=O)N(C)C[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC.O=C(Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H28N2O6.C15H11ClO2.C10H18N2O4/c1-5-14-32-24(30)27(3)16-25(2,22(28)31-4)26-23(29)33-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21;16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14;1-5-6-16-9(14)12(3)7-10(2,11)8(13)15-4/h5-13,21H,1,14-16H2,2-4H3,(H,26,29);1-8,14H,9H2;5H,1,6-7,11H2,2-4H3/t25-;;10-/m0.0/s1
InChIKeyAYNLMEAEJUOZEC-PXZJWLFSSA-N
MW941.47 g/mol
LogP8.02
Rot. Bonds15

About 9H-fluoren-9-ylmethyl carbonochloridate;methyl (2S)-2-amino-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate

9H-fluoren-9-ylmethyl carbonochloridate;methyl (2S)-2-amino-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate (PubChem CID 157270946) has the molecular formula C50H57ClN4O12 and a molecular weight of 941.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl carbonochloridate;methyl (2S)-2-amino-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl carbonochloridate;methyl (2S)-2-amino-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate
PubChem CID157270946
Molecular FormulaC50H57ClN4O12
Molecular Weight941.47 g/mol
Exact Mass940.37
IUPAC Name9H-fluoren-9-ylmethyl carbonochloridate;methyl (2S)-2-amino-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate
SMILESC=CCOC(=O)N(C)C[C@](C)(N)C(=O)OC.C=CCOC(=O)N(C)C[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC.O=C(Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H28N2O6.C15H11ClO2.C10H18N2O4/c1-5-14-32-24(30)27(3)16-25(2,22(28)31-4)26-23(29)33-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21;16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14;1-5-6-16-9(14)12(3)7-10(2,11)8(13)15-4/h5-13,21H,1,14-16H2,2-4H3,(H,26,29);1-8,14H,9H2;5H,1,6-7,11H2,2-4H3/t25-;;10-/m0.0/s1
InChIKeyAYNLMEAEJUOZEC-PXZJWLFSSA-N
XLogP8.02
TPSA202.33 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.47
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl carbonochloridate;methyl (2S)-2-amino-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-(methylamino)propanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid
CID 158402535
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-prop-2-enoxypropanoic acid
CID 58027950
prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetate
CID 164550281
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
CID 53395080
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid
CID 156621225
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylnon-8-enoic acid
CID 118797122
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid
CID 172529148
9H-fluoren-9-ylmethyl carbonochloridate;hydrochloride
CID 87161132
9H-fluoren-9-ylmethyl N-(1-fluoro-2-methyl-1-oxobutan-2-yl)carbamate
CID 10315254
2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid
CID 86280418
CID 123635365
CID 123635365

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl carbonochloridate;methyl (2S)-2-amino-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl carbonochloridate;methyl (2S)-2-amino-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate (CID 157270946) is 9H-fluoren-9-ylmethyl carbonochloridate;methyl (2S)-2-amino-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl carbonochloridate;methyl (2S)-2-amino-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl carbonochloridate;methyl (2S)-2-amino-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate is C=CCOC(=O)N(C)C[C@](C)(N)C(=O)OC.C=CCOC(=O)N(C)C[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC.O=C(Cl)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl carbonochloridate;methyl (2S)-2-amino-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate?
The InChIKey is AYNLMEAEJUOZEC-PXZJWLFSSA-N. The full InChI is InChI=1S/C25H28N2O6.C15H11ClO2.C10H18N2O4/c1-5-14-32-24(30)27(3)16-25(2,22(28)31-4)26-23(29)33-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21;16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14;1-5-6-16-9(14)12(3)7-10(2,11)8(13)15-4/h5-13,21H,1,14-16H2,2-4H3,(H,26,29);1-8,14H,9H2;5H,1,6-7,11H2,2-4H3/t25-;;10-/m0.0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl carbonochloridate;methyl (2S)-2-amino-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate?
9H-fluoren-9-ylmethyl carbonochloridate;methyl (2S)-2-amino-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate has a molecular weight of 941.47 g/mol, XLogP of 8.02, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl carbonochloridate;methyl (2S)-2-amino-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate;methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoate is sourced from PubChem (CID 157270946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).