prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate

C25H30N2O4 — CID 169025068

IUPACprop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate
SMILESC=CCOC(=O)[C@H](CCCCN)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H30N2O4/c1-3-16-30-24(28)23(14-8-9-15-26)27(2)25(29)31-17-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h3-7,10-13,22-23H,1,8-9,14-17,26H2,2H3/t23-/m0/s1
InChIKeyGZRQDMZPHMWIBE-QHCPKHFHSA-N
MW422.53 g/mol
LogP4.09
Rot. Bonds10

About prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate

prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate (PubChem CID 169025068) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate
PubChem CID169025068
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nameprop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate
SMILESC=CCOC(=O)[C@H](CCCCN)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H30N2O4/c1-3-16-30-24(28)23(14-8-9-15-26)27(2)25(29)31-17-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h3-7,10-13,22-23H,1,8-9,14-17,26H2,2H3/t23-/m0/s1
InChIKeyGZRQDMZPHMWIBE-QHCPKHFHSA-N
XLogP4.09
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
1-O-methyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate
CID 169230600
(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)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800
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 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetate
CID 164550281
prop-2-enyl 2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]acetate
CID 164550283
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-prop-2-enoxyphenyl)propanoic acid
CID 155695385
9H-fluoren-9-ylmethyl N-[(2S)-1-chloro-1-oxopentan-2-yl]-N-methylcarbamate
CID 176832325
4-(dimethylamino)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 151522504

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate?
The IUPAC name of prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate (CID 169025068) is prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate.
What is the SMILES notation for prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate?
The canonical SMILES for prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate is C=CCOC(=O)[C@H](CCCCN)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate?
The InChIKey is GZRQDMZPHMWIBE-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-3-16-30-24(28)23(14-8-9-15-26)27(2)25(29)31-17-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h3-7,10-13,22-23H,1,8-9,14-17,26H2,2H3/t23-/m0/s1.
What are the key properties of prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate?
prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate has a molecular weight of 422.53 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate is sourced from PubChem (CID 169025068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).