[3-aminopropanoyl(phosphonomethyl)amino]methylphosphonic acid

C5H14N2O7P2 — CID 140554532

IUPAC[3-aminopropanoyl(phosphonomethyl)amino]methylphosphonic acid
SMILESNCCC(=O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C5H14N2O7P2/c6-2-1-5(8)7(3-15(9,10)11)4-16(12,13)14/h1-4,6H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyCEELDJQBCAEXSN-UHFFFAOYSA-N
MW276.12 g/mol
LogP-1.57
Rot. Bonds6

About [3-aminopropanoyl(phosphonomethyl)amino]methylphosphonic acid

[3-aminopropanoyl(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 140554532) has the molecular formula C5H14N2O7P2 and a molecular weight of 276.12 g/mol. Its IUPAC name is [3-aminopropanoyl(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[3-aminopropanoyl(phosphonomethyl)amino]methylphosphonic acid
PubChem CID140554532
Molecular FormulaC5H14N2O7P2
Molecular Weight276.12 g/mol
Exact Mass276.03
IUPAC Name[3-aminopropanoyl(phosphonomethyl)amino]methylphosphonic acid
SMILESNCCC(=O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C5H14N2O7P2/c6-2-1-5(8)7(3-15(9,10)11)4-16(12,13)14/h1-4,6H2,(H2,9,10,11)(H2,12,13,14)
InChIKeyCEELDJQBCAEXSN-UHFFFAOYSA-N
XLogP-1.57
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 5-1.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-aminopropanoyl(carboxymethyl)amino]acetic acid
CID 18934288
3-amino-N,N-bis(2-methylpropyl)propanamide;hydrochloride
CID 119261436
3-amino-N,N-bis(2-sulfanylethyl)propanamide
CID 102109242
3-aminopropanoylphosphonic acid
CID 22644526
[carbamoyl(propyl)amino]methylphosphonic acid
CID 87653708
3-amino-N,N-bis(2-cyanoethyl)propanamide
CID 60953472
[2-methylpropanoyl(phosphonomethyl)amino]methylphosphonic acid
CID 162426224
3-amino-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)propanamide
CID 60947544
[[(2S)-6-amino-2-(methylamino)hexanoyl]-(phosphonomethyl)amino]methylphosphonic acid
CID 140554538
3-amino-N-ethyl-N-(2-methoxyethyl)propanamide
CID 61446601
ethyl 2-[3-aminopropanoyl(2-methylpropyl)amino]acetate
CID 60947748
3-amino-N-(iodomethyl)-N-(2-oxobutyl)propanamide
CID 146565934

Frequently Asked Questions

What is the IUPAC name of [3-aminopropanoyl(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [3-aminopropanoyl(phosphonomethyl)amino]methylphosphonic acid (CID 140554532) is [3-aminopropanoyl(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [3-aminopropanoyl(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [3-aminopropanoyl(phosphonomethyl)amino]methylphosphonic acid is NCCC(=O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [3-aminopropanoyl(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is CEELDJQBCAEXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2O7P2/c6-2-1-5(8)7(3-15(9,10)11)4-16(12,13)14/h1-4,6H2,(H2,9,10,11)(H2,12,13,14).
What are the key properties of [3-aminopropanoyl(phosphonomethyl)amino]methylphosphonic acid?
[3-aminopropanoyl(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 276.12 g/mol, XLogP of -1.57, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-aminopropanoyl(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 140554532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).