(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride

C12H18ClN2O9P — CID 46898087

IUPAC(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride
SMILESCOc1cc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C12H17N2O9P.ClH/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;/h4-5,7,12,15,18H,2-3,13H2,1H3,(H,16,17)(H,21,22);1H/t7-,12?;/m0./s1
InChIKeyDHENNBRLHNYRPJ-ADEFDSRDSA-N
MW400.71 g/mol
LogP0.79
Rot. Bonds8

About (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride

(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride (PubChem CID 46898087) has the molecular formula C12H18ClN2O9P and a molecular weight of 400.71 g/mol. Its IUPAC name is (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride
PubChem CID46898087
Molecular FormulaC12H18ClN2O9P
Molecular Weight400.71 g/mol
Exact Mass400.04
IUPAC Name(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride
SMILESCOc1cc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O.Cl
InChIInChI=1S/C12H17N2O9P.ClH/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;/h4-5,7,12,15,18H,2-3,13H2,1H3,(H,16,17)(H,21,22);1H/t7-,12?;/m0./s1
InChIKeyDHENNBRLHNYRPJ-ADEFDSRDSA-N
XLogP0.79
TPSA193.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.71
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-nitrophenyl)methyl]phosphoryl]butanoic acid
CID 46918015
[(3S)-3-amino-3-carboxypropyl]-dihydroxy-(4-hydroxy-3-methoxy-5-nitrobenzoyl)phosphanium
CID 90913770
4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
CID 116987611
4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208094
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249090
[(4-hydroxy-3-methoxy-5-nitrophenyl)-(phenylmethoxycarbonylamino)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 66661184
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171249089
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249110
4-[(R)-amino(cyclopentyl)methyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208100
4-[(1S)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171227655
4-[(1R)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171208075

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride (CID 46898087) is (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride is COc1cc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O.Cl.
What is the InChIKey of (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride?
The InChIKey is DHENNBRLHNYRPJ-ADEFDSRDSA-N. The full InChI is InChI=1S/C12H17N2O9P.ClH/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;/h4-5,7,12,15,18H,2-3,13H2,1H3,(H,16,17)(H,21,22);1H/t7-,12?;/m0./s1.
What are the key properties of (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride?
(2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride has a molecular weight of 400.71 g/mol, XLogP of 0.79, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[hydroxy-[hydroxy-(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl]butanoic acid;hydrochloride is sourced from PubChem (CID 46898087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).