[3-[[(2S)-2-aminopropanoyl]amino]-1-phosphonopropyl]phosphonic acid

C6H16N2O7P2 — CID 18607835

IUPAC[3-[[(2S)-2-aminopropanoyl]amino]-1-phosphonopropyl]phosphonic acid
SMILESC[C@H](N)C(=O)NCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H16N2O7P2/c1-4(7)6(9)8-3-2-5(16(10,11)12)17(13,14)15/h4-5H,2-3,7H2,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)/t4-/m0/s1
InChIKeyXSOSPWVDVSMFCZ-BYPYZUCNSA-N
MW290.15 g/mol
LogP-1.48
Rot. Bonds6

About [3-[[(2S)-2-aminopropanoyl]amino]-1-phosphonopropyl]phosphonic acid

[3-[[(2S)-2-aminopropanoyl]amino]-1-phosphonopropyl]phosphonic acid (PubChem CID 18607835) has the molecular formula C6H16N2O7P2 and a molecular weight of 290.15 g/mol. Its IUPAC name is [3-[[(2S)-2-aminopropanoyl]amino]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[[(2S)-2-aminopropanoyl]amino]-1-phosphonopropyl]phosphonic acid
PubChem CID18607835
Molecular FormulaC6H16N2O7P2
Molecular Weight290.15 g/mol
Exact Mass290.04
IUPAC Name[3-[[(2S)-2-aminopropanoyl]amino]-1-phosphonopropyl]phosphonic acid
SMILESC[C@H](N)C(=O)NCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H16N2O7P2/c1-4(7)6(9)8-3-2-5(16(10,11)12)17(13,14)15/h4-5H,2-3,7H2,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)/t4-/m0/s1
InChIKeyXSOSPWVDVSMFCZ-BYPYZUCNSA-N
XLogP-1.48
TPSA170.18 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.15
LogP ≤ 5-1.48
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 [3-[[(2S)-2-aminopropanoyl]amino]-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-[[(2S)-2-aminopropanoyl]amino]-1-phosphonopropyl]phosphonic acid (CID 18607835) is [3-[[(2S)-2-aminopropanoyl]amino]-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-[[(2S)-2-aminopropanoyl]amino]-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-[[(2S)-2-aminopropanoyl]amino]-1-phosphonopropyl]phosphonic acid is C[C@H](N)C(=O)NCCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [3-[[(2S)-2-aminopropanoyl]amino]-1-phosphonopropyl]phosphonic acid?
The InChIKey is XSOSPWVDVSMFCZ-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H16N2O7P2/c1-4(7)6(9)8-3-2-5(16(10,11)12)17(13,14)15/h4-5H,2-3,7H2,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)/t4-/m0/s1.
What are the key properties of [3-[[(2S)-2-aminopropanoyl]amino]-1-phosphonopropyl]phosphonic acid?
[3-[[(2S)-2-aminopropanoyl]amino]-1-phosphonopropyl]phosphonic acid has a molecular weight of 290.15 g/mol, XLogP of -1.48, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S)-2-aminopropanoyl]amino]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 18607835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).