4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine

C12H29N3O3 — CID 174939925

IUPAC4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine
SMILESCCCCC(N)N.CCCNC(CCO)C(=O)O
InChIInChI=1S/C7H15NO3.C5H14N2/c1-2-4-8-6(3-5-9)7(10)11;1-2-3-4-5(6)7/h6,8-9H,2-5H2,1H3,(H,10,11);5H,2-4,6-7H2,1H3
InChIKeyHIUFUNZQDNSSIJ-UHFFFAOYSA-N
MW263.38 g/mol
LogP0.24
Rot. Bonds9

About 4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine

4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine (PubChem CID 174939925) has the molecular formula C12H29N3O3 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine.

Molecular Properties

Compound Name4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine
PubChem CID174939925
Molecular FormulaC12H29N3O3
Molecular Weight263.38 g/mol
Exact Mass263.22
IUPAC Name4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine
SMILESCCCCC(N)N.CCCNC(CCO)C(=O)O
InChIInChI=1S/C7H15NO3.C5H14N2/c1-2-4-8-6(3-5-9)7(10)11;1-2-3-4-5(6)7/h6,8-9H,2-5H2,1H3,(H,10,11);5H,2-4,6-7H2,1H3
InChIKeyHIUFUNZQDNSSIJ-UHFFFAOYSA-N
XLogP0.24
TPSA121.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;4-hydroxy-2-(propylamino)butanoic acid;radon
CID 174783521
azane;4-hydroxy-2-(propylamino)butanoic acid;hydrate;hydrochloride
CID 174910345
disodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate
CID 161259430
(2S)-4-hydroxy-2-(propylamino)butanoic acid;sulfuric acid
CID 172821173
2-amino-3-hydroxybutanoic acid;4-hydroxy-2-(propylamino)butanoic acid;zinc
CID 174949324
2-aminoacetic acid;2-amino-3-hydroxypropanoic acid;4-hydroxy-2-(propylamino)butanoic acid
CID 174818632
2-(propylamino)tetradecanoic acid
CID 54527307
(2S)-4-hydroxy-2-(3-hydroxydodecylamino)butanoic acid
CID 175590660
2-[2-(2-hydroxyethoxy)ethylamino]hexanoic acid
CID 103248959
bis(2-amino-3-phenylpropanoic acid);4-hydroxy-2-(propylamino)butanoic acid
CID 174963682
2-(dodecylamino)hexanoic acid
CID 139637216
5-amino-2-(4-hydroxybutylamino)-5-oxopentanoic acid;butane-1,1-diamine
CID 174410111

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine?
The IUPAC name of 4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine (CID 174939925) is 4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine.
What is the SMILES notation for 4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine?
The canonical SMILES for 4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine is CCCCC(N)N.CCCNC(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine?
The InChIKey is HIUFUNZQDNSSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3.C5H14N2/c1-2-4-8-6(3-5-9)7(10)11;1-2-3-4-5(6)7/h6,8-9H,2-5H2,1H3,(H,10,11);5H,2-4,6-7H2,1H3.
What are the key properties of 4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine?
4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine has a molecular weight of 263.38 g/mol, XLogP of 0.24, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(propylamino)butanoic acid;pentane-1,1-diamine is sourced from PubChem (CID 174939925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).