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

C14H15N3O4 — CID 122473936

IUPAC(2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2c(C3CC3)ccc([N+](=O)[O-])c12)C(=O)O
InChIInChI=1S/C14H15N3O4/c15-10(14(18)19)5-8-6-16-13-9(7-1-2-7)3-4-11(12(8)13)17(20)21/h3-4,6-7,10,16H,1-2,5,15H2,(H,18,19)/t10-/m0/s1
InChIKeyNKJJPNPRWFCBQD-JTQLQIEISA-N
MW289.29 g/mol
LogP1.91
Rot. Bonds5

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

(2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 122473936) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is (2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid
PubChem CID122473936
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name(2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2c(C3CC3)ccc([N+](=O)[O-])c12)C(=O)O
InChIInChI=1S/C14H15N3O4/c15-10(14(18)19)5-8-6-16-13-9(7-1-2-7)3-4-11(12(8)13)17(20)21/h3-4,6-7,10,16H,1-2,5,15H2,(H,18,19)/t10-/m0/s1
InChIKeyNKJJPNPRWFCBQD-JTQLQIEISA-N
XLogP1.91
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473693
2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473744
(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904
(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
CID 122473852
2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane
CID 145142548
(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
(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
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
(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473703

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid (CID 122473936) is (2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2c(C3CC3)ccc([N+](=O)[O-])c12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is NKJJPNPRWFCBQD-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15N3O4/c15-10(14(18)19)5-8-6-16-13-9(7-1-2-7)3-4-11(12(8)13)17(20)21/h3-4,6-7,10,16H,1-2,5,15H2,(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 122473936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).