(2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid

C11H11N3O5 — CID 122473679

IUPAC(2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2cc(O)cc([N+](=O)[O-])c12)C(=O)O
InChIInChI=1S/C11H11N3O5/c12-7(11(16)17)1-5-4-13-8-2-6(15)3-9(10(5)8)14(18)19/h2-4,7,13,15H,1,12H2,(H,16,17)/t7-/m0/s1
InChIKeyDEAGQJJUSCWJFV-ZETCQYMHSA-N
MW265.23 g/mol
LogP0.74
Rot. Bonds4

About (2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 122473679) has the molecular formula C11H11N3O5 and a molecular weight of 265.23 g/mol. Its IUPAC name is (2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
PubChem CID122473679
Molecular FormulaC11H11N3O5
Molecular Weight265.23 g/mol
Exact Mass265.07
IUPAC Name(2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2cc(O)cc([N+](=O)[O-])c12)C(=O)O
InChIInChI=1S/C11H11N3O5/c12-7(11(16)17)1-5-4-13-8-2-6(15)3-9(10(5)8)14(18)19/h2-4,7,13,15H,1,12H2,(H,16,17)/t7-/m0/s1
InChIKeyDEAGQJJUSCWJFV-ZETCQYMHSA-N
XLogP0.74
TPSA142.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473919
(2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473774
2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid
CID 175337913
(2R)-2-amino-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 134160007
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699
(2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(6-bromo-4-nitro-1H-indol-3-yl)propanoic acid;6-bromo-1H-indole
CID 160587107
(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
CID 122473852
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 160951159
2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473693
(2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid
CID 162744818
(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473703
2-amino-3-(1H-indol-3-yl)propanoic acid;nitric acid
CID 67632741

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid (CID 122473679) is (2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2cc(O)cc([N+](=O)[O-])c12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is DEAGQJJUSCWJFV-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11N3O5/c12-7(11(16)17)1-5-4-13-8-2-6(15)3-9(10(5)8)14(18)19/h2-4,7,13,15H,1,12H2,(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 265.23 g/mol, XLogP of 0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 122473679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).