(2S)-2-[2-hydroxyethyl-[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoic acid

C17H26NO6P — CID 171836004

IUPAC(2S)-2-[2-hydroxyethyl-[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoic acid
SMILESC/C(=C\CCP(=O)(Oc1ccccc1)N(CCO)[C@@H](C)C(=O)O)CO
InChIInChI=1S/C17H26NO6P/c1-14(13-20)7-6-12-25(23,24-16-8-4-3-5-9-16)18(10-11-19)15(2)17(21)22/h3-5,7-9,15,19-20H,6,10-13H2,1-2H3,(H,21,22)/b14-7+/t15-,25?/m0/s1
InChIKeyZHNZQSLOICPYCG-TXNRSQEXSA-N
MW371.37 g/mol
LogP2.35
Rot. Bonds11

About (2S)-2-[2-hydroxyethyl-[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoic acid

(2S)-2-[2-hydroxyethyl-[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 171836004) has the molecular formula C17H26NO6P and a molecular weight of 371.37 g/mol. Its IUPAC name is (2S)-2-[2-hydroxyethyl-[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-hydroxyethyl-[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoic acid
PubChem CID171836004
Molecular FormulaC17H26NO6P
Molecular Weight371.37 g/mol
Exact Mass371.15
IUPAC Name(2S)-2-[2-hydroxyethyl-[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoic acid
SMILESC/C(=C\CCP(=O)(Oc1ccccc1)N(CCO)[C@@H](C)C(=O)O)CO
InChIInChI=1S/C17H26NO6P/c1-14(13-20)7-6-12-25(23,24-16-8-4-3-5-9-16)18(10-11-19)15(2)17(21)22/h3-5,7-9,15,19-20H,6,10-13H2,1-2H3,(H,21,22)/b14-7+/t15-,25?/m0/s1
InChIKeyZHNZQSLOICPYCG-TXNRSQEXSA-N
XLogP2.35
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphinate
CID 172675748
benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
CID 153387978
(2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid
CID 171775227
(2S)-2-[[(2-methylphenoxy)methyl-phenoxyphosphoryl]-propan-2-ylamino]propanoic acid
CID 175806173
4-methyl-N-[(4-methylpent-3-enylamino)-phenoxyphosphoryl]pent-3-en-1-amine
CID 162432067
2-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 62115110
phenoxy(undecyl)phosphinic acid
CID 87383274
[2-diphenoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 14550387
5-dimethoxyphosphoryl-2-methylpent-2-en-1-ol
CID 145233520
12-hydroxytridecyl(phenoxy)phosphinic acid
CID 11360279
2-amino-4-diphenoxyphosphorylbutanoic acid
CID 23582839
ethyl (2S)-2-[2-hydroxyethyl(phenoxy)phosphoryl]oxypropanoate
CID 58929000

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-hydroxyethyl-[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoic acid?
The IUPAC name of (2S)-2-[2-hydroxyethyl-[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoic acid (CID 171836004) is (2S)-2-[2-hydroxyethyl-[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[2-hydroxyethyl-[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[2-hydroxyethyl-[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoic acid is C/C(=C\CCP(=O)(Oc1ccccc1)N(CCO)[C@@H](C)C(=O)O)CO.
What is the InChIKey of (2S)-2-[2-hydroxyethyl-[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoic acid?
The InChIKey is ZHNZQSLOICPYCG-TXNRSQEXSA-N. The full InChI is InChI=1S/C17H26NO6P/c1-14(13-20)7-6-12-25(23,24-16-8-4-3-5-9-16)18(10-11-19)15(2)17(21)22/h3-5,7-9,15,19-20H,6,10-13H2,1-2H3,(H,21,22)/b14-7+/t15-,25?/m0/s1.
What are the key properties of (2S)-2-[2-hydroxyethyl-[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoic acid?
(2S)-2-[2-hydroxyethyl-[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 371.37 g/mol, XLogP of 2.35, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-hydroxyethyl-[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 171836004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).