(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid

C24H21NO4S — CID 135021468

IUPAC(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid
SMILESO=C(N[C@@H](C(=O)O)[C@H](S)c1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21NO4S/c26-23(27)21(22(30)15-8-2-1-3-9-15)25-24(28)29-14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13,20-22,30H,14H2,(H,25,28)(H,26,27)/t21-,22-/m1/s1
InChIKeyRZKMXMSSBPABFV-FGZHOGPDSA-N
MW419.50 g/mol
LogP4.65
Rot. Bonds6

About (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid

(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid (PubChem CID 135021468) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid
PubChem CID135021468
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid
SMILESO=C(N[C@@H](C(=O)O)[C@H](S)c1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21NO4S/c26-23(27)21(22(30)15-8-2-1-3-9-15)25-24(28)29-14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13,20-22,30H,14H2,(H,25,28)(H,26,27)/t21-,22-/m1/s1
InChIKeyRZKMXMSSBPABFV-FGZHOGPDSA-N
XLogP4.65
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2R,3S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid
CID 177277763
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate
CID 75488026
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-phenylpropanoic acid
CID 70650161
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-phenylacetyl]amino]-2-phenylacetic acid
CID 170836423
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
(2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid
CID 121402913
(2S,3S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxopentanoic acid
CID 102324396
sodium [1-carboxy-1-(9H-fluoren-9-ylmethoxycarbonylamino)propan-2-yl] sulfate
CID 138114573

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid?
The IUPAC name of (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid (CID 135021468) is (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid?
The canonical SMILES for (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid is O=C(N[C@@H](C(=O)O)[C@H](S)c1ccccc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid?
The InChIKey is RZKMXMSSBPABFV-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H21NO4S/c26-23(27)21(22(30)15-8-2-1-3-9-15)25-24(28)29-14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13,20-22,30H,14H2,(H,25,28)(H,26,27)/t21-,22-/m1/s1.
What are the key properties of (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid?
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid has a molecular weight of 419.50 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid is sourced from PubChem (CID 135021468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).