(2S)-2-amino-3-(3-amino-4-nitrooxyphenyl)propanoic acid

C9H11N3O5 — CID 57259353

IUPAC(2S)-2-amino-3-(3-amino-4-nitrooxyphenyl)propanoic acid
SMILESNc1cc(C[C@H](N)C(=O)O)ccc1O[N+](=O)[O-]
InChIInChI=1S/C9H11N3O5/c10-6-3-5(4-7(11)9(13)14)1-2-8(6)17-12(15)16/h1-3,7H,4,10-11H2,(H,13,14)/t7-/m0/s1
InChIKeyAIHRGHFUCIHWRR-ZETCQYMHSA-N
MW241.20 g/mol
LogP-0.21
Rot. Bonds5

About (2S)-2-amino-3-(3-amino-4-nitrooxyphenyl)propanoic acid

(2S)-2-amino-3-(3-amino-4-nitrooxyphenyl)propanoic acid (PubChem CID 57259353) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-amino-4-nitrooxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-amino-4-nitrooxyphenyl)propanoic acid
PubChem CID57259353
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name(2S)-2-amino-3-(3-amino-4-nitrooxyphenyl)propanoic acid
SMILESNc1cc(C[C@H](N)C(=O)O)ccc1O[N+](=O)[O-]
InChIInChI=1S/C9H11N3O5/c10-6-3-5(4-7(11)9(13)14)1-2-8(6)17-12(15)16/h1-3,7H,4,10-11H2,(H,13,14)/t7-/m0/s1
InChIKeyAIHRGHFUCIHWRR-ZETCQYMHSA-N
XLogP-0.21
TPSA141.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.21
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

(2S)-2-amino-3-(4-nitrooxyphenyl)propanoic acid;silver
CID 174523785
(2S)-2-amino-3-[3-amino-4-[(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 91296198
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
(2S)-2-amino-3-(3-amino-4-methylphenyl)propanoic acid
CID 55297813
(2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid
CID 88757586
CID 170973569
CID 170973569
2-amino-3-phenylpropanoic acid;nitric acid
CID 54766272
2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid
CID 57367824
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3-methylphenyl]propanoic acid
CID 143752223
2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
CID 175513731
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-amino-4-nitrooxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-amino-4-nitrooxyphenyl)propanoic acid (CID 57259353) is (2S)-2-amino-3-(3-amino-4-nitrooxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-amino-4-nitrooxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-amino-4-nitrooxyphenyl)propanoic acid is Nc1cc(C[C@H](N)C(=O)O)ccc1O[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-3-(3-amino-4-nitrooxyphenyl)propanoic acid?
The InChIKey is AIHRGHFUCIHWRR-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11N3O5/c10-6-3-5(4-7(11)9(13)14)1-2-8(6)17-12(15)16/h1-3,7H,4,10-11H2,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-amino-4-nitrooxyphenyl)propanoic acid?
(2S)-2-amino-3-(3-amino-4-nitrooxyphenyl)propanoic acid has a molecular weight of 241.20 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-amino-4-nitrooxyphenyl)propanoic acid is sourced from PubChem (CID 57259353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).