(2S)-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-nitramidopropanoic acid

C18H19N3O7 — CID 54225183

IUPAC(2S)-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-nitramidopropanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccc(C[C@H](N[N+](=O)[O-])C(=O)O)cc1
InChIInChI=1S/C18H19N3O7/c19-15(9-11-1-5-13(22)6-2-11)18(25)28-14-7-3-12(4-8-14)10-16(17(23)24)20-21(26)27/h1-8,15-16,20,22H,9-10,19H2,(H,23,24)/t15-,16-/m0/s1
InChIKeyQFIQMKPMPIXMGE-HOTGVXAUSA-N
MW389.36 g/mol
LogP0.64
Rot. Bonds9

About (2S)-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-nitramidopropanoic acid

(2S)-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-nitramidopropanoic acid (PubChem CID 54225183) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is (2S)-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-nitramidopropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-nitramidopropanoic acid
PubChem CID54225183
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Name(2S)-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-nitramidopropanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccc(C[C@H](N[N+](=O)[O-])C(=O)O)cc1
InChIInChI=1S/C18H19N3O7/c19-15(9-11-1-5-13(22)6-2-11)18(25)28-14-7-3-12(4-8-14)10-16(17(23)24)20-21(26)27/h1-8,15-16,20,22H,9-10,19H2,(H,23,24)/t15-,16-/m0/s1
InChIKeyQFIQMKPMPIXMGE-HOTGVXAUSA-N
XLogP0.64
TPSA165.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 118235883
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 100958295
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 66766651
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
(2S)-2-amino-3-(4-nitrooxyphenyl)propanoic acid;silver
CID 174523785
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-nitramidopropanoic acid?
The IUPAC name of (2S)-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-nitramidopropanoic acid (CID 54225183) is (2S)-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-nitramidopropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-nitramidopropanoic acid?
The canonical SMILES for (2S)-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-nitramidopropanoic acid is N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccc(C[C@H](N[N+](=O)[O-])C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-nitramidopropanoic acid?
The InChIKey is QFIQMKPMPIXMGE-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H19N3O7/c19-15(9-11-1-5-13(22)6-2-11)18(25)28-14-7-3-12(4-8-14)10-16(17(23)24)20-21(26)27/h1-8,15-16,20,22H,9-10,19H2,(H,23,24)/t15-,16-/m0/s1.
What are the key properties of (2S)-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-nitramidopropanoic acid?
(2S)-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-nitramidopropanoic acid has a molecular weight of 389.36 g/mol, XLogP of 0.64, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-nitramidopropanoic acid is sourced from PubChem (CID 54225183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).