N-(2-aminobutanoyl)-methyl-N-[(2S)-1-oxopropan-2-yl]phosphonamidic acid

C8H17N2O4P — CID 18602643

IUPACN-(2-aminobutanoyl)-methyl-N-[(2S)-1-oxopropan-2-yl]phosphonamidic acid
SMILESCCC(N)C(=O)N([C@@H](C)C=O)P(C)(=O)O
InChIInChI=1S/C8H17N2O4P/c1-4-7(9)8(12)10(6(2)5-11)15(3,13)14/h5-7H,4,9H2,1-3H3,(H,13,14)/t6-,7?/m0/s1
InChIKeyJDZBUGGBONTUQA-PKPIPKONSA-N
MW236.21 g/mol
LogP-0.05
Rot. Bonds5

About N-(2-aminobutanoyl)-methyl-N-[(2S)-1-oxopropan-2-yl]phosphonamidic acid

N-(2-aminobutanoyl)-methyl-N-[(2S)-1-oxopropan-2-yl]phosphonamidic acid (PubChem CID 18602643) has the molecular formula C8H17N2O4P and a molecular weight of 236.21 g/mol. Its IUPAC name is N-(2-aminobutanoyl)-methyl-N-[(2S)-1-oxopropan-2-yl]phosphonamidic acid.

Molecular Properties

Compound NameN-(2-aminobutanoyl)-methyl-N-[(2S)-1-oxopropan-2-yl]phosphonamidic acid
PubChem CID18602643
Molecular FormulaC8H17N2O4P
Molecular Weight236.21 g/mol
Exact Mass236.09
IUPAC NameN-(2-aminobutanoyl)-methyl-N-[(2S)-1-oxopropan-2-yl]phosphonamidic acid
SMILESCCC(N)C(=O)N([C@@H](C)C=O)P(C)(=O)O
InChIInChI=1S/C8H17N2O4P/c1-4-7(9)8(12)10(6(2)5-11)15(3,13)14/h5-7H,4,9H2,1-3H3,(H,13,14)/t6-,7?/m0/s1
InChIKeyJDZBUGGBONTUQA-PKPIPKONSA-N
XLogP-0.05
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminobutanoyl)-methyl-N-[(2S)-1-oxopropan-2-yl]phosphonamidic acid?
The IUPAC name of N-(2-aminobutanoyl)-methyl-N-[(2S)-1-oxopropan-2-yl]phosphonamidic acid (CID 18602643) is N-(2-aminobutanoyl)-methyl-N-[(2S)-1-oxopropan-2-yl]phosphonamidic acid.
What is the SMILES notation for N-(2-aminobutanoyl)-methyl-N-[(2S)-1-oxopropan-2-yl]phosphonamidic acid?
The canonical SMILES for N-(2-aminobutanoyl)-methyl-N-[(2S)-1-oxopropan-2-yl]phosphonamidic acid is CCC(N)C(=O)N([C@@H](C)C=O)P(C)(=O)O.
What is the InChIKey of N-(2-aminobutanoyl)-methyl-N-[(2S)-1-oxopropan-2-yl]phosphonamidic acid?
The InChIKey is JDZBUGGBONTUQA-PKPIPKONSA-N. The full InChI is InChI=1S/C8H17N2O4P/c1-4-7(9)8(12)10(6(2)5-11)15(3,13)14/h5-7H,4,9H2,1-3H3,(H,13,14)/t6-,7?/m0/s1.
What are the key properties of N-(2-aminobutanoyl)-methyl-N-[(2S)-1-oxopropan-2-yl]phosphonamidic acid?
N-(2-aminobutanoyl)-methyl-N-[(2S)-1-oxopropan-2-yl]phosphonamidic acid has a molecular weight of 236.21 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminobutanoyl)-methyl-N-[(2S)-1-oxopropan-2-yl]phosphonamidic acid is sourced from PubChem (CID 18602643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).