(2S)-2-amino-N-[(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]propanamide;(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C30H44Cl2N8O5 — CID 157288413

About (2S)-2-amino-N-[(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]propanamide;(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-2-amino-N-[(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]propanamide;(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 157288413) has the molecular formula C30H44Cl2N8O5 and a molecular weight of 667.64 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]propanamide;(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]propanamide;(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 157288413
• Molecular Formula: C30H44Cl2N8O5
• Molecular Weight: 667.64 g/mol
• Exact Mass: 666.28
• IUPAC Name: (2S)-2-amino-N-[(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]propanamide;(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: C.C[C@H](N)C(=O)NCc1cnc2c(c1)c(Cl)cn2C.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cn1cc(Cl)c2cc(CN)cnc21
• InChI: InChI=1S/C12H15ClN4O.C9H10ClN3.C8H15NO4.CH4/c1-7(14)12(18)16-5-8-3-9-10(13)6-17(2)11(9)15-4-8;1-13-5-8(10)7-2-6(3-11)4-12-9(7)13;1-5(6(10)11)9-7(12)13-8(2,3)4;/h3-4,6-7H,5,14H2,1-2H3,(H,16,18);2,4-5H,3,11H2,1H3;5H,1-4H3,(H,9,12)(H,10,11);1H4/t7-;;5-;/m0.0./s1
• InChIKey: BAMXGVSEJDBCLS-XBYIBZIKSA-N
• XLogP: 4.50
• TPSA: 192.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.64
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]propanamide;(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-2-amino-N-[(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]propanamide;(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 157288413) is (2S)-2-amino-N-[(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]propanamide;(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-2-amino-N-[(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]propanamide;(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-2-amino-N-[(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]propanamide;(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is C.C[C@H](N)C(=O)NCc1cnc2c(c1)c(Cl)cn2C.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cn1cc(Cl)c2cc(CN)cnc21.

What is the InChIKey of (2S)-2-amino-N-[(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]propanamide;(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is BAMXGVSEJDBCLS-XBYIBZIKSA-N. The full InChI is InChI=1S/C12H15ClN4O.C9H10ClN3.C8H15NO4.CH4/c1-7(14)12(18)16-5-8-3-9-10(13)6-17(2)11(9)15-4-8;1-13-5-8(10)7-2-6(3-11)4-12-9(7)13;1-5(6(10)11)9-7(12)13-8(2,3)4;/h3-4,6-7H,5,14H2,1-2H3,(H,16,18);2,4-5H,3,11H2,1H3;5H,1-4H3,(H,9,12)(H,10,11);1H4/t7-;;5-;/m0.0./s1.

What are the key properties of (2S)-2-amino-N-[(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]propanamide;(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-2-amino-N-[(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]propanamide;(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 667.64 g/mol, XLogP of 4.50, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]propanamide;(3-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 157288413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).