(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid

C10H12N2O5 — CID 106702750

IUPAC(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
SMILESCOc1cc(C[C@H](N)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O5/c1-17-8-3-6(4-9(11)10(13)14)2-7(5-8)12(15)16/h2-3,5,9H,4,11H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyUWIXRVKUQWEHTF-VIFPVBQESA-N
MW240.22 g/mol
LogP0.56
Rot. Bonds5

About (2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid

(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid (PubChem CID 106702750) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
PubChem CID106702750
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Name(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
SMILESCOc1cc(C[C@H](N)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O5/c1-17-8-3-6(4-9(11)10(13)14)2-7(5-8)12(15)16/h2-3,5,9H,4,11H2,1H3,(H,13,14)/t9-/m0/s1
InChIKeyUWIXRVKUQWEHTF-VIFPVBQESA-N
XLogP0.56
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.56
H-Bond Donors ≤ 52
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

(2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 81154996
(2S)-2-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 71742199
3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one
CID 81155215
(2S)-2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid
CID 39869077
(2R)-2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid
CID 39869075
2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid
CID 104539577
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
(2R)-2-amino-3-(5-methoxy-3-pyridinyl)propanoic acid
CID 55268885
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148806
2-amino-3-[4-(3-methoxyphenyl)phenyl]propanoic acid
CID 12968475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid (CID 106702750) is (2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid is COc1cc(C[C@H](N)C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid?
The InChIKey is UWIXRVKUQWEHTF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12N2O5/c1-17-8-3-6(4-9(11)10(13)14)2-7(5-8)12(15)16/h2-3,5,9H,4,11H2,1H3,(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid?
(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid has a molecular weight of 240.22 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid is sourced from PubChem (CID 106702750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).