2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid

C12H18N3O8P — CID 165116850

IUPAC2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid
SMILESNCCC(=O)NNC(Cc1ccc(OP(=O)(O)O)c(O)c1)C(=O)O
InChIInChI=1S/C12H18N3O8P/c13-4-3-11(17)15-14-8(12(18)19)5-7-1-2-10(9(16)6-7)23-24(20,21)22/h1-2,6,8,14,16H,3-5,13H2,(H,15,17)(H,18,19)(H2,20,21,22)
InChIKeyGUUFAGPAZGOGPG-UHFFFAOYSA-N
MW363.26 g/mol
LogP-1.17
Rot. Bonds9

About 2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid

2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid (PubChem CID 165116850) has the molecular formula C12H18N3O8P and a molecular weight of 363.26 g/mol. Its IUPAC name is 2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid
PubChem CID165116850
Molecular FormulaC12H18N3O8P
Molecular Weight363.26 g/mol
Exact Mass363.08
IUPAC Name2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid
SMILESNCCC(=O)NNC(Cc1ccc(OP(=O)(O)O)c(O)c1)C(=O)O
InChIInChI=1S/C12H18N3O8P/c13-4-3-11(17)15-14-8(12(18)19)5-7-1-2-10(9(16)6-7)23-24(20,21)22/h1-2,6,8,14,16H,3-5,13H2,(H,15,17)(H,18,19)(H2,20,21,22)
InChIKeyGUUFAGPAZGOGPG-UHFFFAOYSA-N
XLogP-1.17
TPSA191.44 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.26
LogP ≤ 5-1.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid
CID 165117035
5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 165117025
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
[4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 156647221
ethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 67926056
(2S)-2-amino-2-hydrazinyl-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid
CID 146617236
[4-[2-amino-3-[4-(diaminomethylideneamino)butylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 156647207
3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452
(2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid
CID 54033504
2-aminoacetic acid;(2S)-2-aminopropanoic acid;(2S)-3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid
CID 67878894
2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid
CID 46184886
2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid?
The IUPAC name of 2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid (CID 165116850) is 2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid.
What is the SMILES notation for 2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid?
The canonical SMILES for 2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid is NCCC(=O)NNC(Cc1ccc(OP(=O)(O)O)c(O)c1)C(=O)O.
What is the InChIKey of 2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid?
The InChIKey is GUUFAGPAZGOGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N3O8P/c13-4-3-11(17)15-14-8(12(18)19)5-7-1-2-10(9(16)6-7)23-24(20,21)22/h1-2,6,8,14,16H,3-5,13H2,(H,15,17)(H,18,19)(H2,20,21,22).
What are the key properties of 2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid?
2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid has a molecular weight of 363.26 g/mol, XLogP of -1.17, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid is sourced from PubChem (CID 165116850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).