(2R)-2-acetamido-3-[(Z)-4-(9H-fluoren-2-yl)-3-phenylbut-2-enyl]sulfanylpropanoic acid

C28H27NO3S — CID 56670470

IUPAC(2R)-2-acetamido-3-[(Z)-4-(9H-fluoren-2-yl)-3-phenylbut-2-enyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC/C=C(/Cc1ccc2c(c1)Cc1ccccc1-2)c1ccccc1)C(=O)O
InChIInChI=1S/C28H27NO3S/c1-19(30)29-27(28(31)32)18-33-14-13-22(21-7-3-2-4-8-21)15-20-11-12-26-24(16-20)17-23-9-5-6-10-25(23)26/h2-13,16,27H,14-15,17-18H2,1H3,(H,29,30)(H,31,32)/b22-13-/t27-/m0/s1
InChIKeyNBAGNYSFBBPLRE-DRTKLFJYSA-N
MW457.60 g/mol
LogP5.21
Rot. Bonds9

About (2R)-2-acetamido-3-[(Z)-4-(9H-fluoren-2-yl)-3-phenylbut-2-enyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[(Z)-4-(9H-fluoren-2-yl)-3-phenylbut-2-enyl]sulfanylpropanoic acid (PubChem CID 56670470) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(Z)-4-(9H-fluoren-2-yl)-3-phenylbut-2-enyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(Z)-4-(9H-fluoren-2-yl)-3-phenylbut-2-enyl]sulfanylpropanoic acid
PubChem CID56670470
Molecular FormulaC28H27NO3S
Molecular Weight457.60 g/mol
Exact Mass457.17
IUPAC Name(2R)-2-acetamido-3-[(Z)-4-(9H-fluoren-2-yl)-3-phenylbut-2-enyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC/C=C(/Cc1ccc2c(c1)Cc1ccccc1-2)c1ccccc1)C(=O)O
InChIInChI=1S/C28H27NO3S/c1-19(30)29-27(28(31)32)18-33-14-13-22(21-7-3-2-4-8-21)15-20-11-12-26-24(16-20)17-23-9-5-6-10-25(23)26/h2-13,16,27H,14-15,17-18H2,1H3,(H,29,30)(H,31,32)/b22-13-/t27-/m0/s1
InChIKeyNBAGNYSFBBPLRE-DRTKLFJYSA-N
XLogP5.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-(9H-fluoren-3-yl)propanoic acid
CID 125463442
(3S)-4-(9H-fluoren-2-yl)-3-(methylamino)butan-2-one
CID 58904352
(2R)-2-acetamido-3-[(E)-3-methyl-7-naphthalen-2-yloxyhept-2-enyl]sulfanylpropanoic acid
CID 56670468
(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid
CID 107774453
(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
CID 107774301
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
1-(9H-fluoren-2-yl)-3-phenylpropane-1,3-dione
CID 132527641
2-(4-acetamidophenyl)-N-(9H-fluoren-2-yl)acetamide
CID 30755196
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylbut-2-enylsulfanyl)propanoic acid
CID 103666746
2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid
CID 123713502
(2R)-2-acetamido-3-[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylpropanoic acid
CID 125183357
(2R)-2-acetamido-3-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 58792345

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(Z)-4-(9H-fluoren-2-yl)-3-phenylbut-2-enyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(Z)-4-(9H-fluoren-2-yl)-3-phenylbut-2-enyl]sulfanylpropanoic acid (CID 56670470) is (2R)-2-acetamido-3-[(Z)-4-(9H-fluoren-2-yl)-3-phenylbut-2-enyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(Z)-4-(9H-fluoren-2-yl)-3-phenylbut-2-enyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(Z)-4-(9H-fluoren-2-yl)-3-phenylbut-2-enyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSC/C=C(/Cc1ccc2c(c1)Cc1ccccc1-2)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(Z)-4-(9H-fluoren-2-yl)-3-phenylbut-2-enyl]sulfanylpropanoic acid?
The InChIKey is NBAGNYSFBBPLRE-DRTKLFJYSA-N. The full InChI is InChI=1S/C28H27NO3S/c1-19(30)29-27(28(31)32)18-33-14-13-22(21-7-3-2-4-8-21)15-20-11-12-26-24(16-20)17-23-9-5-6-10-25(23)26/h2-13,16,27H,14-15,17-18H2,1H3,(H,29,30)(H,31,32)/b22-13-/t27-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(Z)-4-(9H-fluoren-2-yl)-3-phenylbut-2-enyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(Z)-4-(9H-fluoren-2-yl)-3-phenylbut-2-enyl]sulfanylpropanoic acid has a molecular weight of 457.60 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(Z)-4-(9H-fluoren-2-yl)-3-phenylbut-2-enyl]sulfanylpropanoic acid is sourced from PubChem (CID 56670470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).