(2S)-2-(phosphonomethylcarbamoylamino)butanedioic acid

C6H11N2O8P — CID 46225858

IUPAC(2S)-2-(phosphonomethylcarbamoylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)NCP(=O)(O)O)C(=O)O
InChIInChI=1S/C6H11N2O8P/c9-4(10)1-3(5(11)12)8-6(13)7-2-17(14,15)16/h3H,1-2H2,(H,9,10)(H,11,12)(H2,7,8,13)(H2,14,15,16)/t3-/m0/s1
InChIKeyXKICVVMELPMBHX-VKHMYHEASA-N
MW270.13 g/mol
LogP-1.65
Rot. Bonds6

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

(2S)-2-(phosphonomethylcarbamoylamino)butanedioic acid (PubChem CID 46225858) has the molecular formula C6H11N2O8P and a molecular weight of 270.13 g/mol. Its IUPAC name is (2S)-2-(phosphonomethylcarbamoylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(phosphonomethylcarbamoylamino)butanedioic acid
PubChem CID46225858
Molecular FormulaC6H11N2O8P
Molecular Weight270.13 g/mol
Exact Mass270.03
IUPAC Name(2S)-2-(phosphonomethylcarbamoylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)NCP(=O)(O)O)C(=O)O
InChIInChI=1S/C6H11N2O8P/c9-4(10)1-3(5(11)12)8-6(13)7-2-17(14,15)16/h3H,1-2H2,(H,9,10)(H,11,12)(H2,7,8,13)(H2,14,15,16)/t3-/m0/s1
InChIKeyXKICVVMELPMBHX-VKHMYHEASA-N
XLogP-1.65
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.13
LogP ≤ 5-1.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phosphonomethylcarbamoylamino)butanedioic acid?
The IUPAC name of (2S)-2-(phosphonomethylcarbamoylamino)butanedioic acid (CID 46225858) is (2S)-2-(phosphonomethylcarbamoylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(phosphonomethylcarbamoylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(phosphonomethylcarbamoylamino)butanedioic acid is O=C(O)C[C@H](NC(=O)NCP(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-2-(phosphonomethylcarbamoylamino)butanedioic acid?
The InChIKey is XKICVVMELPMBHX-VKHMYHEASA-N. The full InChI is InChI=1S/C6H11N2O8P/c9-4(10)1-3(5(11)12)8-6(13)7-2-17(14,15)16/h3H,1-2H2,(H,9,10)(H,11,12)(H2,7,8,13)(H2,14,15,16)/t3-/m0/s1.
What are the key properties of (2S)-2-(phosphonomethylcarbamoylamino)butanedioic acid?
(2S)-2-(phosphonomethylcarbamoylamino)butanedioic acid has a molecular weight of 270.13 g/mol, XLogP of -1.65, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phosphonomethylcarbamoylamino)butanedioic acid is sourced from PubChem (CID 46225858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).