sodium 3-[4-[bis(aziridin-1-yl)phosphorylamino]phenyl]propanoic acid

C13H18N3NaO3P+ — CID 54599026

IUPACsodium 3-[4-[bis(aziridin-1-yl)phosphorylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NP(=O)(N2CC2)N2CC2)cc1.[Na+]
InChIInChI=1S/C13H18N3O3P.Na/c17-13(18)6-3-11-1-4-12(5-2-11)14-20(19,15-7-8-15)16-9-10-16;/h1-2,4-5H,3,6-10H2,(H,14,19)(H,17,18);/q;+1
InChIKeyIUVQNYGBKVWIIE-UHFFFAOYSA-N
MW318.27 g/mol
LogP-1.14
Rot. Bonds7

About sodium 3-[4-[bis(aziridin-1-yl)phosphorylamino]phenyl]propanoic acid

sodium 3-[4-[bis(aziridin-1-yl)phosphorylamino]phenyl]propanoic acid (PubChem CID 54599026) has the molecular formula C13H18N3NaO3P+ and a molecular weight of 318.27 g/mol. Its IUPAC name is sodium 3-[4-[bis(aziridin-1-yl)phosphorylamino]phenyl]propanoic acid.

Molecular Properties

Compound Namesodium 3-[4-[bis(aziridin-1-yl)phosphorylamino]phenyl]propanoic acid
PubChem CID54599026
Molecular FormulaC13H18N3NaO3P+
Molecular Weight318.27 g/mol
Exact Mass318.10
IUPAC Namesodium 3-[4-[bis(aziridin-1-yl)phosphorylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NP(=O)(N2CC2)N2CC2)cc1.[Na+]
InChIInChI=1S/C13H18N3O3P.Na/c17-13(18)6-3-11-1-4-12(5-2-11)14-20(19,15-7-8-15)16-9-10-16;/h1-2,4-5H,3,6-10H2,(H,14,19)(H,17,18);/q;+1
InChIKeyIUVQNYGBKVWIIE-UHFFFAOYSA-N
XLogP-1.14
TPSA72.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]propanoic acid
CID 115339542
3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280
3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid
CID 115340995
3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propanoic acid
CID 83017333
3-[4-(methylaminomethyl)phenyl]propanoic acid
CID 138583919
3-[4-[(4-aminopiperidine-1-carbonyl)amino]phenyl]propanoic acid
CID 115340764
3-[4-(sulfamoylamino)phenyl]propanoic acid
CID 114959005
3-[4-(carbamothioylamino)phenyl]propanoic acid
CID 23224886
3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid
CID 68909409
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
3-[4-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]phenyl]propanoic acid
CID 119252463
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245

Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-[bis(aziridin-1-yl)phosphorylamino]phenyl]propanoic acid?
The IUPAC name of sodium 3-[4-[bis(aziridin-1-yl)phosphorylamino]phenyl]propanoic acid (CID 54599026) is sodium 3-[4-[bis(aziridin-1-yl)phosphorylamino]phenyl]propanoic acid.
What is the SMILES notation for sodium 3-[4-[bis(aziridin-1-yl)phosphorylamino]phenyl]propanoic acid?
The canonical SMILES for sodium 3-[4-[bis(aziridin-1-yl)phosphorylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NP(=O)(N2CC2)N2CC2)cc1.[Na+].
What is the InChIKey of sodium 3-[4-[bis(aziridin-1-yl)phosphorylamino]phenyl]propanoic acid?
The InChIKey is IUVQNYGBKVWIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3O3P.Na/c17-13(18)6-3-11-1-4-12(5-2-11)14-20(19,15-7-8-15)16-9-10-16;/h1-2,4-5H,3,6-10H2,(H,14,19)(H,17,18);/q;+1.
What are the key properties of sodium 3-[4-[bis(aziridin-1-yl)phosphorylamino]phenyl]propanoic acid?
sodium 3-[4-[bis(aziridin-1-yl)phosphorylamino]phenyl]propanoic acid has a molecular weight of 318.27 g/mol, XLogP of -1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-[bis(aziridin-1-yl)phosphorylamino]phenyl]propanoic acid is sourced from PubChem (CID 54599026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).