(2S)-2-amino-4-[(1-carboxy-3-phosphonopropan-2-yl)-hydroxyphosphoryl]butanoic acid

C8H17NO9P2 — CID 46197779

IUPAC(2S)-2-amino-4-[(1-carboxy-3-phosphonopropan-2-yl)-hydroxyphosphoryl]butanoic acid
SMILESN[C@@H](CCP(=O)(O)C(CC(=O)O)CP(=O)(O)O)C(=O)O
InChIInChI=1S/C8H17NO9P2/c9-6(8(12)13)1-2-19(14,15)5(3-7(10)11)4-20(16,17)18/h5-6H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15)(H2,16,17,18)/t5?,6-/m0/s1
InChIKeyOTYXWVKEWNCHHC-GDVGLLTNSA-N
MW333.17 g/mol
LogP-0.92
Rot. Bonds9

About (2S)-2-amino-4-[(1-carboxy-3-phosphonopropan-2-yl)-hydroxyphosphoryl]butanoic acid

(2S)-2-amino-4-[(1-carboxy-3-phosphonopropan-2-yl)-hydroxyphosphoryl]butanoic acid (PubChem CID 46197779) has the molecular formula C8H17NO9P2 and a molecular weight of 333.17 g/mol. Its IUPAC name is (2S)-2-amino-4-[(1-carboxy-3-phosphonopropan-2-yl)-hydroxyphosphoryl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(1-carboxy-3-phosphonopropan-2-yl)-hydroxyphosphoryl]butanoic acid
PubChem CID46197779
Molecular FormulaC8H17NO9P2
Molecular Weight333.17 g/mol
Exact Mass333.04
IUPAC Name(2S)-2-amino-4-[(1-carboxy-3-phosphonopropan-2-yl)-hydroxyphosphoryl]butanoic acid
SMILESN[C@@H](CCP(=O)(O)C(CC(=O)O)CP(=O)(O)O)C(=O)O
InChIInChI=1S/C8H17NO9P2/c9-6(8(12)13)1-2-19(14,15)5(3-7(10)11)4-20(16,17)18/h5-6H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15)(H2,16,17,18)/t5?,6-/m0/s1
InChIKeyOTYXWVKEWNCHHC-GDVGLLTNSA-N
XLogP-0.92
TPSA195.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.17
LogP ≤ 5-0.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 4794
(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane
CID 13034856
sodium;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;hydride
CID 173033369
(2S)-2-amino-4-[aminomethyl(hydroxy)phosphoryl]butanoic acid;dihydrochloride
CID 11499981
[(3R)-3,4-diamino-4-oxobutyl]phosphonic acid
CID 174557406
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
3-aminobutyl(methyl)phosphinic acid;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 88602394
trans-(1S,2S)-2-[(R)-[[(3S)-3-amino-3-carboxypropyl]-hydroxyphosphoryl]-hydroxymethyl]cyclopropane-1-carboxylic acid
CID 70993374
tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid
CID 160730192
2-amino-4-phosphonobutanoate
CID 22605174
(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)
CID 87733347
[(4R)-4-amino-4-carboxybutyl]-hydroxyphosphinate
CID 24794417

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(1-carboxy-3-phosphonopropan-2-yl)-hydroxyphosphoryl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[(1-carboxy-3-phosphonopropan-2-yl)-hydroxyphosphoryl]butanoic acid (CID 46197779) is (2S)-2-amino-4-[(1-carboxy-3-phosphonopropan-2-yl)-hydroxyphosphoryl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(1-carboxy-3-phosphonopropan-2-yl)-hydroxyphosphoryl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(1-carboxy-3-phosphonopropan-2-yl)-hydroxyphosphoryl]butanoic acid is N[C@@H](CCP(=O)(O)C(CC(=O)O)CP(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[(1-carboxy-3-phosphonopropan-2-yl)-hydroxyphosphoryl]butanoic acid?
The InChIKey is OTYXWVKEWNCHHC-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H17NO9P2/c9-6(8(12)13)1-2-19(14,15)5(3-7(10)11)4-20(16,17)18/h5-6H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15)(H2,16,17,18)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(1-carboxy-3-phosphonopropan-2-yl)-hydroxyphosphoryl]butanoic acid?
(2S)-2-amino-4-[(1-carboxy-3-phosphonopropan-2-yl)-hydroxyphosphoryl]butanoic acid has a molecular weight of 333.17 g/mol, XLogP of -0.92, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(1-carboxy-3-phosphonopropan-2-yl)-hydroxyphosphoryl]butanoic acid is sourced from PubChem (CID 46197779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).