2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid

C13H16N4O4 — CID 122473907

IUPAC2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
SMILESCc1c(CC(N)C(=O)O)c2c([N+](=O)[O-])c(N)ccc2n1C
InChIInChI=1S/C13H16N4O4/c1-6-7(5-9(15)13(18)19)11-10(16(6)2)4-3-8(14)12(11)17(20)21/h3-4,9H,5,14-15H2,1-2H3,(H,18,19)
InChIKeyCRMDUKCNLFHOIB-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.93
Rot. Bonds4

About 2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid

2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid (PubChem CID 122473907) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
PubChem CID122473907
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
SMILESCc1c(CC(N)C(=O)O)c2c([N+](=O)[O-])c(N)ccc2n1C
InChIInChI=1S/C13H16N4O4/c1-6-7(5-9(15)13(18)19)11-10(16(6)2)4-3-8(14)12(11)17(20)21/h3-4,9H,5,14-15H2,1-2H3,(H,18,19)
InChIKeyCRMDUKCNLFHOIB-UHFFFAOYSA-N
XLogP0.93
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(5-methoxy-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473961
2-amino-3-(6-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473822
2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473821
2-amino-3-(6-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473712
2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473649
2-amino-3-(5-chloro-1,2-dimethylindol-3-yl)propanoic acid
CID 122499642
2-amino-3-(1,2,4-trimethyl-6-phenylindol-3-yl)propanoic acid
CID 174117234
2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoic acid
CID 170879803
3-amino-4-(7-amino-4-ethynyl-1,2-dimethylindol-3-yl)butan-2-one
CID 174117279
2-amino-3-(1,2-dimethyl-6-methylsulfanylindol-3-yl)propanoic acid
CID 122499629
2-amino-3-(1,2-dimethyl-5-pyridin-4-ylindol-3-yl)propanoic acid
CID 126584122
2-amino-3-(5-bromo-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473702

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid (CID 122473907) is 2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid is Cc1c(CC(N)C(=O)O)c2c([N+](=O)[O-])c(N)ccc2n1C.
What is the InChIKey of 2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
The InChIKey is CRMDUKCNLFHOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-6-7(5-9(15)13(18)19)11-10(16(6)2)4-3-8(14)12(11)17(20)21/h3-4,9H,5,14-15H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid?
2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid has a molecular weight of 292.30 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid is sourced from PubChem (CID 122473907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).