prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

C24H26N2O5 — CID 167139879

IUPACprop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
SMILESC=CCOC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)C
InChIInChI=1S/C24H26N2O5/c1-4-13-30-22(27)14-21(23(28)26(2)3)25-24(29)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,(H,25,29)/t21-/m0/s1
InChIKeySIPAIOGWASOOAP-NRFANRHFSA-N
MW422.48 g/mol
LogP3.10
Rot. Bonds8

About prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (PubChem CID 167139879) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
PubChem CID167139879
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Nameprop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
SMILESC=CCOC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)C
InChIInChI=1S/C24H26N2O5/c1-4-13-30-22(27)14-21(23(28)26(2)3)25-24(29)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,(H,25,29)/t21-/m0/s1
InChIKeySIPAIOGWASOOAP-NRFANRHFSA-N
XLogP3.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid
CID 102186861
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid
CID 156621225
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 175979478
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[methyl(prop-2-enoxycarbonyl)amino]hexanoic acid
CID 172529148
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid
CID 59669497

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The IUPAC name of prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (CID 167139879) is prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.
What is the SMILES notation for prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The canonical SMILES for prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is C=CCOC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(C)C.
What is the InChIKey of prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The InChIKey is SIPAIOGWASOOAP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-13-30-22(27)14-21(23(28)26(2)3)25-24(29)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,(H,25,29)/t21-/m0/s1.
What are the key properties of prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate has a molecular weight of 422.48 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 167139879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).