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

C14H18FNO6S — CID 167732564

IUPAC(2S)-3-(4-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(S(=O)(=O)F)cc1)C(=O)O
InChIInChI=1S/C14H18FNO6S/c1-14(2,3)22-13(19)16-11(12(17)18)8-9-4-6-10(7-5-9)23(15,20)21/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyQSMZNJFFEXPYLQ-NSHDSACASA-N
MW347.36 g/mol
LogP1.87
Rot. Bonds5

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

(2S)-3-(4-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 167732564) has the molecular formula C14H18FNO6S and a molecular weight of 347.36 g/mol. Its IUPAC name is (2S)-3-(4-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID167732564
Molecular FormulaC14H18FNO6S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name(2S)-3-(4-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(S(=O)(=O)F)cc1)C(=O)O
InChIInChI=1S/C14H18FNO6S/c1-14(2,3)22-13(19)16-11(12(17)18)8-9-4-6-10(7-5-9)23(15,20)21/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyQSMZNJFFEXPYLQ-NSHDSACASA-N
XLogP1.87
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(4-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 269698
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-
CID 77857
Tos-lys(boc)-OH
CID 3013735
N-(tert-Butoxycarbonyl)-4-fluoro-L-phenylalanine
CID 7020910
Boc-D-phenylalanine
CID 637610
L-Ornithine, N2-[(1,1-dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-
CID 83767
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[(2-phenylacetyl)amino]hexanoic acid
CID 513402
(2S)-6-(tert-butoxycarbonylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 3013762
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-iodophenyl)propanoic acid
CID 2755956
N-Boc-4-Methyl-L-phenylalanine
CID 2761472
3,5-Difluoro-L-phenylalanine, N-BOC protected
CID 2779009
(2S)-2-(((tert-butoxy)carbonyl)amino)-4-phenylbutanoic acid
CID 7018726

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 167732564) is (2S)-3-(4-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(S(=O)(=O)F)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is QSMZNJFFEXPYLQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H18FNO6S/c1-14(2,3)22-13(19)16-11(12(17)18)8-9-4-6-10(7-5-9)23(15,20)21/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-3-(4-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(4-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 347.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorosulfonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 167732564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).