4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid

C28H31NO7S — CID 161228927

IUPAC4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid
SMILESC=CCOC(=O)NC(CCSCC(CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(C)=O
InChIInChI=1S/C28H31NO7S/c1-3-13-35-28(34)29-25(18(2)30)12-14-37-17-19(27(32)33)15-26(31)36-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h3-11,19,24-25H,1,12-17H2,2H3,(H,29,34)(H,32,33)
InChIKeyROBDCOJRZSPHOK-UHFFFAOYSA-N
MW525.62 g/mol
LogP4.43
Rot. Bonds14

About 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid

4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid (PubChem CID 161228927) has the molecular formula C28H31NO7S and a molecular weight of 525.62 g/mol. Its IUPAC name is 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid.

Molecular Properties

Compound Name4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid
PubChem CID161228927
Molecular FormulaC28H31NO7S
Molecular Weight525.62 g/mol
Exact Mass525.18
IUPAC Name4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid
SMILESC=CCOC(=O)NC(CCSCC(CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(C)=O
InChIInChI=1S/C28H31NO7S/c1-3-13-35-28(34)29-25(18(2)30)12-14-37-17-19(27(32)33)15-26(31)36-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h3-11,19,24-25H,1,12-17H2,2H3,(H,29,34)(H,32,33)
InChIKeyROBDCOJRZSPHOK-UHFFFAOYSA-N
XLogP4.43
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid with MolForge

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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
3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 19697109
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
4-(2,2-diethoxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 103775182
prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 167139879
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 45139540
(2S)-3-(2-carboxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 98006677
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]hex-5-enoic acid
CID 178201093
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid
CID 156621225
(2S)-4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14506226

Frequently Asked Questions

What is the IUPAC name of 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid?
The IUPAC name of 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid (CID 161228927) is 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid.
What is the SMILES notation for 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid?
The canonical SMILES for 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid is C=CCOC(=O)NC(CCSCC(CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(C)=O.
What is the InChIKey of 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid?
The InChIKey is ROBDCOJRZSPHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO7S/c1-3-13-35-28(34)29-25(18(2)30)12-14-37-17-19(27(32)33)15-26(31)36-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h3-11,19,24-25H,1,12-17H2,2H3,(H,29,34)(H,32,33).
What are the key properties of 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid?
4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid has a molecular weight of 525.62 g/mol, XLogP of 4.43, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid is sourced from PubChem (CID 161228927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).