(2S)-2-(phosphonomethoxycarbonylamino)butanedioic acid

C6H10NO9P — CID 46225857

IUPAC(2S)-2-(phosphonomethoxycarbonylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)OCP(=O)(O)O)C(=O)O
InChIInChI=1S/C6H10NO9P/c8-4(9)1-3(5(10)11)7-6(12)16-2-17(13,14)15/h3H,1-2H2,(H,7,12)(H,8,9)(H,10,11)(H2,13,14,15)/t3-/m0/s1
InChIKeyAINHJPYNUAGCNL-VKHMYHEASA-N
MW271.12 g/mol
LogP-1.22
Rot. Bonds6

About (2S)-2-(phosphonomethoxycarbonylamino)butanedioic acid

(2S)-2-(phosphonomethoxycarbonylamino)butanedioic acid (PubChem CID 46225857) has the molecular formula C6H10NO9P and a molecular weight of 271.12 g/mol. Its IUPAC name is (2S)-2-(phosphonomethoxycarbonylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(phosphonomethoxycarbonylamino)butanedioic acid
PubChem CID46225857
Molecular FormulaC6H10NO9P
Molecular Weight271.12 g/mol
Exact Mass271.01
IUPAC Name(2S)-2-(phosphonomethoxycarbonylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)OCP(=O)(O)O)C(=O)O
InChIInChI=1S/C6H10NO9P/c8-4(9)1-3(5(10)11)7-6(12)16-2-17(13,14)15/h3H,1-2H2,(H,7,12)(H,8,9)(H,10,11)(H2,13,14,15)/t3-/m0/s1
InChIKeyAINHJPYNUAGCNL-VKHMYHEASA-N
XLogP-1.22
TPSA170.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 5-1.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-phosphonacetyl-L-aspartic acid
CID 39981
N-(Phosphonoacetyl)aspartic acid
CID 4312
N-[2-(Hydroxyphosphinyl)acetyl]-L-aspartic acid
CID 25195299
(2S)-2-[[2-[hydroxy(hydroxymethyl)phosphoryl]acetyl]amino]butanedioic acid
CID 25195320
(2S)-2-[(2-phosphonooxyacetyl)amino]butanedioic acid
CID 46224406
N-(phosphonacetyl)-L-aspartate
CID 46926274
Sparfosate sodium
CID 12908924
(2S)-2-[[2-[hydroxy(2-hydroxyethyl)phosphoryl]acetyl]amino]butanedioic acid
CID 46225837
(2S)-2-[[2-[carboxymethyl(hydroxy)phosphoryl]acetyl]amino]butanedioic acid
CID 46225855
(2S)-2-(phosphonomethylcarbamoylamino)butanedioic acid
CID 46225858
N-(Phosphonoacetyl)-L-aspartic acid 1,4-disodium salt
CID 47958
2-[(2-Oxo-2-phosphonoethyl)amino]butanedioic acid
CID 44290088

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phosphonomethoxycarbonylamino)butanedioic acid?
The IUPAC name of (2S)-2-(phosphonomethoxycarbonylamino)butanedioic acid (CID 46225857) is (2S)-2-(phosphonomethoxycarbonylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(phosphonomethoxycarbonylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(phosphonomethoxycarbonylamino)butanedioic acid is O=C(O)C[C@H](NC(=O)OCP(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-2-(phosphonomethoxycarbonylamino)butanedioic acid?
The InChIKey is AINHJPYNUAGCNL-VKHMYHEASA-N. The full InChI is InChI=1S/C6H10NO9P/c8-4(9)1-3(5(10)11)7-6(12)16-2-17(13,14)15/h3H,1-2H2,(H,7,12)(H,8,9)(H,10,11)(H2,13,14,15)/t3-/m0/s1.
What are the key properties of (2S)-2-(phosphonomethoxycarbonylamino)butanedioic acid?
(2S)-2-(phosphonomethoxycarbonylamino)butanedioic acid has a molecular weight of 271.12 g/mol, XLogP of -1.22, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phosphonomethoxycarbonylamino)butanedioic acid is sourced from PubChem (CID 46225857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).