(2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid

C14H18FNO3S2 — CID 44581551

IUPAC(2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H18FNO3S2/c1-9(6-20)13(17)16-12(14(18)19)8-21-7-10-2-4-11(15)5-3-10/h2-5,9,12,20H,6-8H2,1H3,(H,16,17)(H,18,19)/t9-,12+/m1/s1
InChIKeyAWXMUVBCGJJEFI-SKDRFNHKSA-N
MW331.43 g/mol
LogP2.19
Rot. Bonds8

About (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid

(2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 44581551) has the molecular formula C14H18FNO3S2 and a molecular weight of 331.43 g/mol. Its IUPAC name is (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID44581551
Molecular FormulaC14H18FNO3S2
Molecular Weight331.43 g/mol
Exact Mass331.07
IUPAC Name(2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H18FNO3S2/c1-9(6-20)13(17)16-12(14(18)19)8-21-7-10-2-4-11(15)5-3-10/h2-5,9,12,20H,6-8H2,1H3,(H,16,17)(H,18,19)/t9-,12+/m1/s1
InChIKeyAWXMUVBCGJJEFI-SKDRFNHKSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (CID 44581551) is (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is AWXMUVBCGJJEFI-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H18FNO3S2/c1-9(6-20)13(17)16-12(14(18)19)8-21-7-10-2-4-11(15)5-3-10/h2-5,9,12,20H,6-8H2,1H3,(H,16,17)(H,18,19)/t9-,12+/m1/s1.
What are the key properties of (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
(2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 331.43 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 44581551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).