tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol

C18H35N3O9 — CID 22071895

IUPACtris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol
SMILESCCC(O)(O)O.O=C(O)CCN1CC1.O=C(O)CCN1CC1.O=C(O)CCN1CC1
InChIInChI=1S/3C5H9NO2.C3H8O3/c3*7-5(8)1-2-6-3-4-6;1-2-3(4,5)6/h3*1-4H2,(H,7,8);4-6H,2H2,1H3
InChIKeyMGPBVARAUQBSPX-UHFFFAOYSA-N
MW437.49 g/mol
LogP-1.64
Rot. Bonds10

About tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol

tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol (PubChem CID 22071895) has the molecular formula C18H35N3O9 and a molecular weight of 437.49 g/mol. Its IUPAC name is tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol.

Molecular Properties

Compound Nametris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol
PubChem CID22071895
Molecular FormulaC18H35N3O9
Molecular Weight437.49 g/mol
Exact Mass437.24
IUPAC Nametris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol
SMILESCCC(O)(O)O.O=C(O)CCN1CC1.O=C(O)CCN1CC1.O=C(O)CCN1CC1
InChIInChI=1S/3C5H9NO2.C3H8O3/c3*7-5(8)1-2-6-3-4-6;1-2-3(4,5)6/h3*1-4H2,(H,7,8);4-6H,2H2,1H3
InChIKeyMGPBVARAUQBSPX-UHFFFAOYSA-N
XLogP-1.64
TPSA181.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 5-1.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
CID 22889167
4-[4-(2-carboxyethyl)piperazin-1-yl]butanoic acid
CID 82323105
3-(4-hexyl-1,4-diazepan-1-yl)propanoic acid
CID 82323042
3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid
CID 62104961
3-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 90334719
3-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]propanoic acid
CID 106727406
3-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 43397033
3-[2-[6-(aziridin-1-yl)-2-[[1-(2-carboxyethyl)aziridin-2-yl]methyl]-2-ethyl-4-oxohexyl]aziridin-1-yl]propanoic acid
CID 175782023
3-[7-(carboxymethyl)-4,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 129038037
hydrazine;3-piperidin-1-ylpropanoic acid
CID 161275938
3-[4-(methylcarbamoyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 138985460
3-[4-(cyclopropylmethyl)piperazin-1-yl]propanoic acid
CID 43560613

Frequently Asked Questions

What is the IUPAC name of tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol?
The IUPAC name of tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol (CID 22071895) is tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol.
What is the SMILES notation for tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol?
The canonical SMILES for tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol is CCC(O)(O)O.O=C(O)CCN1CC1.O=C(O)CCN1CC1.O=C(O)CCN1CC1.
What is the InChIKey of tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol?
The InChIKey is MGPBVARAUQBSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H9NO2.C3H8O3/c3*7-5(8)1-2-6-3-4-6;1-2-3(4,5)6/h3*1-4H2,(H,7,8);4-6H,2H2,1H3.
What are the key properties of tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol?
tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol has a molecular weight of 437.49 g/mol, XLogP of -1.64, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-(aziridin-1-yl)propanoic acid);propane-1,1,1-triol is sourced from PubChem (CID 22071895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).