prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate

C26H30N2O5 — CID 164550283

IUPACprop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate
SMILESC=CCOC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H30N2O5/c1-5-14-32-23(29)15-27-25(30)24(17(2)3)28(4)26(31)33-16-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h5-13,17,22,24H,1,14-16H2,2-4H3,(H,27,30)/t24-/m0/s1
InChIKeyVDGAOEZLNBHGSH-DEOSSOPVSA-N
MW450.54 g/mol
LogP3.74
Rot. Bonds9

About prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate

prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate (PubChem CID 164550283) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate
PubChem CID164550283
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Nameprop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate
SMILESC=CCOC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H30N2O5/c1-5-14-32-23(29)15-27-25(30)24(17(2)3)28(4)26(31)33-16-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h5-13,17,22,24H,1,14-16H2,2-4H3,(H,27,30)/t24-/m0/s1
InChIKeyVDGAOEZLNBHGSH-DEOSSOPVSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate 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
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl((113C)methyl)(15N)amino]-3-(113C)methyl(1,2,3,4-13C4)butanoic acid
CID 117065495
prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetate
CID 164550281
(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]butanedioic acid
CID 175747681
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 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 (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate
CID 169025068
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate
CID 155135673
prop-2-enyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetate
CID 23551074
prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 167139879
(2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid
CID 170225875
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid
CID 177277736

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate?
The IUPAC name of prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate (CID 164550283) is prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate.
What is the SMILES notation for prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate?
The canonical SMILES for prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate is C=CCOC(=O)CNC(=O)[C@H](C(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate?
The InChIKey is VDGAOEZLNBHGSH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-5-14-32-23(29)15-27-25(30)24(17(2)3)28(4)26(31)33-16-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h5-13,17,22,24H,1,14-16H2,2-4H3,(H,27,30)/t24-/m0/s1.
What are the key properties of prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate?
prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate has a molecular weight of 450.54 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 164550283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).