[4-[[(2S)-2-aminopropanoyl]amino]-1-phosphonobutyl]phosphonic acid

C7H18N2O7P2 — CID 18607836

IUPAC[4-[[(2S)-2-aminopropanoyl]amino]-1-phosphonobutyl]phosphonic acid
SMILESC[C@H](N)C(=O)NCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H18N2O7P2/c1-5(8)7(10)9-4-2-3-6(17(11,12)13)18(14,15)16/h5-6H,2-4,8H2,1H3,(H,9,10)(H2,11,12,13)(H2,14,15,16)/t5-/m0/s1
InChIKeyXSLJPZSPGIVYEC-YFKPBYRVSA-N
MW304.18 g/mol
LogP-1.09
Rot. Bonds7

About [4-[[(2S)-2-aminopropanoyl]amino]-1-phosphonobutyl]phosphonic acid

[4-[[(2S)-2-aminopropanoyl]amino]-1-phosphonobutyl]phosphonic acid (PubChem CID 18607836) has the molecular formula C7H18N2O7P2 and a molecular weight of 304.18 g/mol. Its IUPAC name is [4-[[(2S)-2-aminopropanoyl]amino]-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[4-[[(2S)-2-aminopropanoyl]amino]-1-phosphonobutyl]phosphonic acid
PubChem CID18607836
Molecular FormulaC7H18N2O7P2
Molecular Weight304.18 g/mol
Exact Mass304.06
IUPAC Name[4-[[(2S)-2-aminopropanoyl]amino]-1-phosphonobutyl]phosphonic acid
SMILESC[C@H](N)C(=O)NCCCC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H18N2O7P2/c1-5(8)7(10)9-4-2-3-6(17(11,12)13)18(14,15)16/h5-6H,2-4,8H2,1H3,(H,9,10)(H2,11,12,13)(H2,14,15,16)/t5-/m0/s1
InChIKeyXSLJPZSPGIVYEC-YFKPBYRVSA-N
XLogP-1.09
TPSA170.18 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.18
LogP ≤ 5-1.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-aminopropanoyl]amino]-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [4-[[(2S)-2-aminopropanoyl]amino]-1-phosphonobutyl]phosphonic acid (CID 18607836) is [4-[[(2S)-2-aminopropanoyl]amino]-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [4-[[(2S)-2-aminopropanoyl]amino]-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [4-[[(2S)-2-aminopropanoyl]amino]-1-phosphonobutyl]phosphonic acid is C[C@H](N)C(=O)NCCCC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [4-[[(2S)-2-aminopropanoyl]amino]-1-phosphonobutyl]phosphonic acid?
The InChIKey is XSLJPZSPGIVYEC-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H18N2O7P2/c1-5(8)7(10)9-4-2-3-6(17(11,12)13)18(14,15)16/h5-6H,2-4,8H2,1H3,(H,9,10)(H2,11,12,13)(H2,14,15,16)/t5-/m0/s1.
What are the key properties of [4-[[(2S)-2-aminopropanoyl]amino]-1-phosphonobutyl]phosphonic acid?
[4-[[(2S)-2-aminopropanoyl]amino]-1-phosphonobutyl]phosphonic acid has a molecular weight of 304.18 g/mol, XLogP of -1.09, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-aminopropanoyl]amino]-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 18607836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).