(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid

C11H12N4O4 — CID 122473852

IUPAC(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
SMILESNc1ccc([N+](=O)[O-])c2[nH]cc(C[C@H](N)C(=O)O)c12
InChIInChI=1S/C11H12N4O4/c12-6-1-2-8(15(18)19)10-9(6)5(4-14-10)3-7(13)11(16)17/h1-2,4,7,14H,3,12-13H2,(H,16,17)/t7-/m0/s1
InChIKeyQSHZBLBCFKOLSU-ZETCQYMHSA-N
MW264.24 g/mol
LogP0.61
Rot. Bonds4

About (2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 122473852) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
PubChem CID122473852
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
SMILESNc1ccc([N+](=O)[O-])c2[nH]cc(C[C@H](N)C(=O)O)c12
InChIInChI=1S/C11H12N4O4/c12-6-1-2-8(15(18)19)10-9(6)5(4-14-10)3-7(13)11(16)17/h1-2,4,7,14H,3,12-13H2,(H,16,17)/t7-/m0/s1
InChIKeyQSHZBLBCFKOLSU-ZETCQYMHSA-N
XLogP0.61
TPSA148.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473744
2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473693
(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904
(2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473936
2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane
CID 145142548
(2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473679
(2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473919
(2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol
CID 158371189
(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole
CID 158641904
2-amino-3-(6-amino-7-hydroxy-1H-indol-3-yl)propanoic acid
CID 134607267
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699
(2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473774

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid (CID 122473852) is (2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid is Nc1ccc([N+](=O)[O-])c2[nH]cc(C[C@H](N)C(=O)O)c12.
What is the InChIKey of (2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is QSHZBLBCFKOLSU-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12N4O4/c12-6-1-2-8(15(18)19)10-9(6)5(4-14-10)3-7(13)11(16)17/h1-2,4,7,14H,3,12-13H2,(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 264.24 g/mol, XLogP of 0.61, 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-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 122473852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).