3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid

C21H21NO4S — CID 19697109

IUPAC3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)NC(CSCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H21NO4S/c1-2-11-26-21(25)22-19(20(23)24)13-27-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-10,18-19H,1,11-13H2,(H,22,25)(H,23,24)
InChIKeyMUSZBDPVJSUUQY-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.90
Rot. Bonds8

About 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid

3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid (PubChem CID 19697109) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid
PubChem CID19697109
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid
SMILESC=CCOC(=O)NC(CSCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H21NO4S/c1-2-11-26-21(25)22-19(20(23)24)13-27-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-10,18-19H,1,11-13H2,(H,22,25)(H,23,24)
InChIKeyMUSZBDPVJSUUQY-UHFFFAOYSA-N
XLogP3.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid
CID 118981726
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-oxo-2-prop-2-enoxyethyl)piperidin-4-yl]propanoic acid
CID 177277827
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid
CID 103666746
(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
3-(cyanomethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666994
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid
CID 161228927
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid
CID 156621225
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 118145911
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;prop-2-enyl carbamate
CID 131676597

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid (CID 19697109) is 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid is C=CCOC(=O)NC(CSCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid?
The InChIKey is MUSZBDPVJSUUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-2-11-26-21(25)22-19(20(23)24)13-27-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-10,18-19H,1,11-13H2,(H,22,25)(H,23,24).
What are the key properties of 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid?
3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid has a molecular weight of 383.47 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid is sourced from PubChem (CID 19697109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).