(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid

C24H25NO6 — CID 59669497

IUPAC(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid
SMILESC=CCOC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC(=O)O
InChIInChI=1S/C24H25NO6/c1-3-12-30-23(28)22(15(2)13-21(26)27)25-24(29)31-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h3-11,15,20,22H,1,12-14H2,2H3,(H,25,29)(H,26,27)/t15-,22?/m0/s1
InChIKeyVPOKGLFGBQEZHG-UEDXYCIISA-N
MW423.47 g/mol
LogP3.73
Rot. Bonds9

About (3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid

(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid (PubChem CID 59669497) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is (3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid.

Molecular Properties

Compound Name(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid
PubChem CID59669497
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid
SMILESC=CCOC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC(=O)O
InChIInChI=1S/C24H25NO6/c1-3-12-30-23(28)22(15(2)13-21(26)27)25-24(29)31-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h3-11,15,20,22H,1,12-14H2,2H3,(H,25,29)(H,26,27)/t15-,22?/m0/s1
InChIKeyVPOKGLFGBQEZHG-UEDXYCIISA-N
XLogP3.73
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-prop-2-enoxybutanoic acid
CID 155897034
(2S,3S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxopentanoic acid
CID 102324396
(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid
CID 102313420
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
dimethyl (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanedioate
CID 23651066
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
prop-2-enyl (2S)-2-[[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylbutanoate
CID 70219378
(3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 59669590
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid?
The IUPAC name of (3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid (CID 59669497) is (3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid.
What is the SMILES notation for (3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid?
The canonical SMILES for (3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid is C=CCOC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)CC(=O)O.
What is the InChIKey of (3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid?
The InChIKey is VPOKGLFGBQEZHG-UEDXYCIISA-N. The full InChI is InChI=1S/C24H25NO6/c1-3-12-30-23(28)22(15(2)13-21(26)27)25-24(29)31-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h3-11,15,20,22H,1,12-14H2,2H3,(H,25,29)(H,26,27)/t15-,22?/m0/s1.
What are the key properties of (3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid?
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid has a molecular weight of 423.47 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid is sourced from PubChem (CID 59669497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).