(2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid

C27H30N6O10 — CID 157342514

About (2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 157342514) has the molecular formula C27H30N6O10 and a molecular weight of 598.57 g/mol. Its IUPAC name is (2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid
• PubChem CID: 157342514
• Molecular Formula: C27H30N6O10
• Molecular Weight: 598.57 g/mol
• Exact Mass: 598.20
• IUPAC Name: (2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2cc([N+](=O)[O-])ccc12)C(=O)O.N[C@@H](Cc1c[nH]c2cc([N+](=O)[O-])ccc12)C(=O)O
• InChI: InChI=1S/C16H19N3O6.C11H11N3O4/c1-16(2,3)25-15(22)18-13(14(20)21)6-9-8-17-12-7-10(19(23)24)4-5-11(9)12;12-9(11(15)16)3-6-5-13-10-4-7(14(17)18)1-2-8(6)10/h4-5,7-8,13,17H,6H2,1-3H3,(H,18,22)(H,20,21);1-2,4-5,9,13H,3,12H2,(H,15,16)/t13-;9-/m00/s1
• InChIKey: BGOIBAGZWOERFH-YSLLJANASA-N
• XLogP: 3.63
• TPSA: 256.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.57
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid (CID 157342514) is (2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2cc([N+](=O)[O-])ccc12)C(=O)O.N[C@@H](Cc1c[nH]c2cc([N+](=O)[O-])ccc12)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid?

The InChIKey is BGOIBAGZWOERFH-YSLLJANASA-N. The full InChI is InChI=1S/C16H19N3O6.C11H11N3O4/c1-16(2,3)25-15(22)18-13(14(20)21)6-9-8-17-12-7-10(19(23)24)4-5-11(9)12;12-9(11(15)16)3-6-5-13-10-4-7(14(17)18)1-2-8(6)10/h4-5,7-8,13,17H,6H2,1-3H3,(H,18,22)(H,20,21);1-2,4-5,9,13H,3,12H2,(H,15,16)/t13-;9-/m00/s1.

What are the key properties of (2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid?

(2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 598.57 g/mol, XLogP of 3.63, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 157342514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).