(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

C44H48N4O10 — CID 158402535

IUPAC(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
SMILESC=CCOC(=O)N(C)C[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CNC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H26N2O6.C20H22N2O4/c1-4-13-31-23(30)26(3)15-24(2,21(27)28)25-22(29)32-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20;1-20(12-21-2,18(23)24)22-19(25)26-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h4-12,20H,1,13-15H2,2-3H3,(H,25,29)(H,27,28);3-10,17,21H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t24-;20-/m00/s1
InChIKeyGYGYCMJYYBFLBE-ZAJBSXPZSA-N
MW792.89 g/mol
LogP6.21
Rot. Bonds14

About (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

(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 (PubChem CID 158402535) has the molecular formula C44H48N4O10 and a molecular weight of 792.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158402535
Molecular FormulaC44H48N4O10
Molecular Weight792.89 g/mol
Exact Mass792.34
IUPAC Name(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
SMILESC=CCOC(=O)N(C)C[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CNC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C24H26N2O6.C20H22N2O4/c1-4-13-31-23(30)26(3)15-24(2,21(27)28)25-22(29)32-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20;1-20(12-21-2,18(23)24)22-19(25)26-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h4-12,20H,1,13-15H2,2-3H3,(H,25,29)(H,27,28);3-10,17,21H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t24-;20-/m00/s1
InChIKeyGYGYCMJYYBFLBE-ZAJBSXPZSA-N
XLogP6.21
TPSA192.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.89
LogP ≤ 56.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-prop-2-enoxypropanoic acid
CID 58027950
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
CID 53395080
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylnon-8-enoic acid
CID 118797122
(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
CID 123635365
CID 123635365
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid
CID 172529148
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid
CID 91128209
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
CID 51885237
2-but-3-enyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoic acid
CID 86280418

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCOC(=O)N(C)C[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.CNC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (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?
The InChIKey is GYGYCMJYYBFLBE-ZAJBSXPZSA-N. The full InChI is InChI=1S/C24H26N2O6.C20H22N2O4/c1-4-13-31-23(30)26(3)15-24(2,21(27)28)25-22(29)32-14-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20;1-20(12-21-2,18(23)24)22-19(25)26-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h4-12,20H,1,13-15H2,2-3H3,(H,25,29)(H,27,28);3-10,17,21H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t24-;20-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 792.89 g/mol, XLogP of 6.21, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158402535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).