(2S)-3-(2-amino-3-fluoro-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-amino-3-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(2-amino-4-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide

C75H109FN10O27S — CID 159586929

About (2S)-3-(2-amino-3-fluoro-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-amino-3-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(2-amino-4-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide

(2S)-3-(2-amino-3-fluoro-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-amino-3-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(2-amino-4-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide (PubChem CID 159586929) has the molecular formula C75H109FN10O27S and a molecular weight of 1633.80 g/mol. Its IUPAC name is (2S)-3-(2-amino-3-fluoro-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-amino-3-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(2-amino-4-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide.

Molecular Properties

• Compound Name: (2S)-3-(2-amino-3-fluoro-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-amino-3-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(2-amino-4-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide
• PubChem CID: 159586929
• Molecular Formula: C75H109FN10O27S
• Molecular Weight: 1633.80 g/mol
• Exact Mass: 1632.72
• IUPAC Name: (2S)-3-(2-amino-3-fluoro-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-amino-3-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(2-amino-4-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide
• SMILES: Cc1cc(F)c(N)c(OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.Cc1ccc(N)c(OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.Cc1ccc(OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c(N)c1.Cc1ccc(OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c(N)c1.Cc1cccc(OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1N.O=S=O
• InChI: InChI=1S/C15H21FN2O5.4C15H22N2O5.O2S/c1-8-5-9(16)12(17)11(6-8)22-7-10(13(19)20)18-14(21)23-15(2,3)4;2*1-9-5-6-12(10(16)7-9)21-8-11(13(18)19)17-14(20)22-15(2,3)4;1-9-5-6-10(16)12(7-9)21-8-11(13(18)19)17-14(20)22-15(2,3)4;1-9-6-5-7-11(12(9)16)21-8-10(13(18)19)17-14(20)22-15(2,3)4;1-3-2/h5-6,10H,7,17H2,1-4H3,(H,18,21)(H,19,20);3*5-7,11H,8,16H2,1-4H3,(H,17,20)(H,18,19);5-7,10H,8,16H2,1-4H3,(H,17,20)(H,18,19);/t10-;3*11-;10-;/m00000./s1
• InChIKey: MJSSXYYYVLNWKI-KEFNOUFPSA-N
• XLogP: 9.14
• TPSA: 588.54 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1633.80
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-amino-3-fluoro-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-amino-3-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(2-amino-4-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide?

The IUPAC name of (2S)-3-(2-amino-3-fluoro-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-amino-3-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(2-amino-4-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide (CID 159586929) is (2S)-3-(2-amino-3-fluoro-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-amino-3-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(2-amino-4-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide.

What is the SMILES notation for (2S)-3-(2-amino-3-fluoro-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-amino-3-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(2-amino-4-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide?

The canonical SMILES for (2S)-3-(2-amino-3-fluoro-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-amino-3-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(2-amino-4-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide is Cc1cc(F)c(N)c(OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.Cc1ccc(N)c(OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.Cc1ccc(OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c(N)c1.Cc1ccc(OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c(N)c1.Cc1cccc(OC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1N.O=S=O.

What is the InChIKey of (2S)-3-(2-amino-3-fluoro-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-amino-3-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(2-amino-4-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide?

The InChIKey is MJSSXYYYVLNWKI-KEFNOUFPSA-N. The full InChI is InChI=1S/C15H21FN2O5.4C15H22N2O5.O2S/c1-8-5-9(16)12(17)11(6-8)22-7-10(13(19)20)18-14(21)23-15(2,3)4;2*1-9-5-6-12(10(16)7-9)21-8-11(13(18)19)17-14(20)22-15(2,3)4;1-9-5-6-10(16)12(7-9)21-8-11(13(18)19)17-14(20)22-15(2,3)4;1-9-6-5-7-11(12(9)16)21-8-10(13(18)19)17-14(20)22-15(2,3)4;1-3-2/h5-6,10H,7,17H2,1-4H3,(H,18,21)(H,19,20);3*5-7,11H,8,16H2,1-4H3,(H,17,20)(H,18,19);5-7,10H,8,16H2,1-4H3,(H,17,20)(H,18,19);/t10-;3*11-;10-;/m00000./s1.

What are the key properties of (2S)-3-(2-amino-3-fluoro-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-amino-3-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(2-amino-4-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide?

(2S)-3-(2-amino-3-fluoro-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-amino-3-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(2-amino-4-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide has a molecular weight of 1633.80 g/mol, XLogP of 9.14, 25 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(2-amino-3-fluoro-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-amino-3-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(2-amino-4-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide is sourced from PubChem (CID 159586929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).