[(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium

C12H16N2O9P+ — CID 90913770

IUPAC[(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium
SMILESCOc1cc(C(=O)[P+](O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H15N2O9P/c1-23-9-5-6(4-8(10(9)15)14(19)20)12(18)24(21,22)3-2-7(13)11(16)17/h4-5,7,21-22H,2-3,13H2,1H3,(H-,15,16,17,18)/p+1/t7-/m0/s1
InChIKeyZOXUCRYUDKDTLN-ZETCQYMHSA-O
MW363.24 g/mol
LogP0.08
Rot. Bonds8

About [(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium

[(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium (PubChem CID 90913770) has the molecular formula C12H16N2O9P+ and a molecular weight of 363.24 g/mol. Its IUPAC name is [(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium.

Molecular Properties

Compound Name[(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium
PubChem CID90913770
Molecular FormulaC12H16N2O9P+
Molecular Weight363.24 g/mol
Exact Mass363.06
IUPAC Name[(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium
SMILESCOc1cc(C(=O)[P+](O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H15N2O9P/c1-23-9-5-6(4-8(10(9)15)14(19)20)12(18)24(21,22)3-2-7(13)11(16)17/h4-5,7,21-22H,2-3,13H2,1H3,(H-,15,16,17,18)/p+1/t7-/m0/s1
InChIKeyZOXUCRYUDKDTLN-ZETCQYMHSA-O
XLogP0.08
TPSA193.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride
CID 46898087
3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium
CID 123215896
propan-2-yl 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-oxoacetate
CID 21458955
1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-phenylpropan-1-one
CID 10924608
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208094
4-fluoro-2-methoxy-6-nitrophenol
CID 134392027
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171249089
methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
CID 159789127
4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
CID 116987611
1-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-methyl-2-phenylpropan-1-one
CID 11045278
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249090

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium?
The IUPAC name of [(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium (CID 90913770) is [(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium.
What is the SMILES notation for [(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium?
The canonical SMILES for [(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium is COc1cc(C(=O)[P+](O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O.
What is the InChIKey of [(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium?
The InChIKey is ZOXUCRYUDKDTLN-ZETCQYMHSA-O. The full InChI is InChI=1S/C12H15N2O9P/c1-23-9-5-6(4-8(10(9)15)14(19)20)12(18)24(21,22)3-2-7(13)11(16)17/h4-5,7,21-22H,2-3,13H2,1H3,(H-,15,16,17,18)/p+1/t7-/m0/s1.
What are the key properties of [(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium?
[(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium has a molecular weight of 363.24 g/mol, XLogP of 0.08, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium is sourced from PubChem (CID 90913770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).