(2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C22H25NO4S — CID 7009544

IUPAC(2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H25NO4S/c1-22(2,3)28-13-19(20(24)25)23-21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyIXAYZHCPEYTWHW-IBGZPJMESA-N
MW399.51 g/mol
LogP4.51
Rot. Bonds6

About (2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 7009544) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID7009544
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C22H25NO4S/c1-22(2,3)28-13-19(20(24)25)23-21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKeyIXAYZHCPEYTWHW-IBGZPJMESA-N
XLogP4.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 7009544) is (2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC(C)(C)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is IXAYZHCPEYTWHW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25NO4S/c1-22(2,3)28-13-19(20(24)25)23-21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1.
What are the key properties of (2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 399.51 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-tert-butylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 7009544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).