(2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H19ClN2O5 — CID 172543645

About (2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 172543645) has the molecular formula C14H19ClN2O5 and a molecular weight of 330.77 g/mol. Its IUPAC name is (2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 172543645
• Molecular Formula: C14H19ClN2O5
• Molecular Weight: 330.77 g/mol
• Exact Mass: 330.10
• IUPAC Name: (2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: COc1ncc(Cl)cc1C[C@H](NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C14H19ClN2O5/c1-14(2,3)22-13(20)17-10(12(18)19)6-8-5-9(15)7-16-11(8)21-4/h5,7,10H,6H2,1-4H3,(H,17,20)(H,18,19)/t10-/m0/s1
• InChIKey: MXRUBFGWTCPPCX-JTQLQIEISA-N
• XLogP: 2.26
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.77
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 172543645) is (2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ncc(Cl)cc1C[C@H](NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is MXRUBFGWTCPPCX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19ClN2O5/c1-14(2,3)22-13(20)17-10(12(18)19)6-8-5-9(15)7-16-11(8)21-4/h5,7,10H,6H2,1-4H3,(H,17,20)(H,18,19)/t10-/m0/s1.

What are the key properties of (2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 330.77 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(5-chloro-2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 172543645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).