(2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid

C9H11FNO6P — CID 54033504

IUPAC(2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NF
InChIInChI=1S/C9H11FNO6P/c10-11-8(9(12)13)5-6-1-3-7(4-2-6)17-18(14,15)16/h1-4,8,11H,5H2,(H,12,13)(H2,14,15,16)/t8-/m0/s1
InChIKeyLHHBHRXMBKZVLP-QMMMGPOBSA-N
MW279.16 g/mol
LogP0.63
Rot. Bonds6

About (2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid

(2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid (PubChem CID 54033504) has the molecular formula C9H11FNO6P and a molecular weight of 279.16 g/mol. Its IUPAC name is (2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid
PubChem CID54033504
Molecular FormulaC9H11FNO6P
Molecular Weight279.16 g/mol
Exact Mass279.03
IUPAC Name(2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NF
InChIInChI=1S/C9H11FNO6P/c10-11-8(9(12)13)5-6-1-3-7(4-2-6)17-18(14,15)16/h1-4,8,11H,5H2,(H,12,13)(H2,14,15,16)/t8-/m0/s1
InChIKeyLHHBHRXMBKZVLP-QMMMGPOBSA-N
XLogP0.63
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-phosphonooxyphenyl)propanoic acid;phosphane
CID 174881323
[4-(3-amino-2-methyl-3-oxopropyl)phenyl] dihydrogen phosphate
CID 58672481
(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 102336566
[2-[[1-amino-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-2-oxoethyl]azanium
CID 102030186
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 162451282
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 134826569
2-[[3-methyl-4-oxo-6-phenyl-5-[(3,5,5-trimethyl-4-oxohexan-3-yl)amino]hexan-3-yl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 154946367
(2S)-2-amino-4-(4-phosphonooxyphenyl)butanoic acid
CID 163481333
(2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid
CID 146563114
4-methyl-2-[[2-[(5-methylpyrazine-2-carbonyl)amino]-3-(4-phosphonooxyphenyl)propanoyl]amino]pentanoic acid
CID 10391018
[4-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-oxo-3-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]propyl]phenyl] dihydrogen phosphate
CID 89399427
(2S)-2-amino-3-[4-[hydroxy(methyl)phosphoryl]oxyphenyl]propanoic acid
CID 141175288

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid (CID 54033504) is (2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NF.
What is the InChIKey of (2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid?
The InChIKey is LHHBHRXMBKZVLP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11FNO6P/c10-11-8(9(12)13)5-6-1-3-7(4-2-6)17-18(14,15)16/h1-4,8,11H,5H2,(H,12,13)(H2,14,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid?
(2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid has a molecular weight of 279.16 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid is sourced from PubChem (CID 54033504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).