(2S)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H18FNO4S — CID 10591425

IUPAC(2S)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H18FNO4S/c1-14(2,3)20-13(19)16-11(12(17)18)8-21-10-6-4-9(15)5-7-10/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKeyTYPOYORKPYLIJK-LLVKDONJSA-N
MW315.37 g/mol
LogP2.90
Rot. Bonds5

About (2S)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 10591425) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID10591425
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name(2S)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H18FNO4S/c1-14(2,3)20-13(19)16-11(12(17)18)8-21-10-6-4-9(15)5-7-10/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKeyTYPOYORKPYLIJK-LLVKDONJSA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Acetamido-3-phenylsulfanylpropanoic acid
CID 95526
Phenylmercapturic Acid
CID 2723735
3-Benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 294895
N-alpha-t-Butyloxycarbonyl-S-(4-methyl-benzyl)-L-cysteine
CID 7010551
N-tert-Butoxycarbonyl-S-benzyl-L-cysteine
CID 2724757
(2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid
CID 61131667
Ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate
CID 47069933
(2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 61136612
(2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 61136773
(2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid
CID 92918863
N-tert-Butyloxycarbonyl-S-benzylcysteine
CID 78754
(S)-phenylmercapturic acid
CID 36691342

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 10591425) is (2S)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@H](CSc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is TYPOYORKPYLIJK-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-14(2,3)20-13(19)16-11(12(17)18)8-21-10-6-4-9(15)5-7-10/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 10591425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).