(2S)-2-aminopropanoic acid;propane-1,1-diamine

C6H17N3O2 — CID 88729324

IUPAC(2S)-2-aminopropanoic acid;propane-1,1-diamine
SMILESCCC(N)N.C[C@H](N)C(=O)O
InChIInChI=1S/C3H10N2.C3H7NO2/c1-2-3(4)5;1-2(4)3(5)6/h3H,2,4-5H2,1H3;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyLBJKGLMNTUVGSS-WNQIDUERSA-N
MW163.22 g/mol
LogP-0.94
Rot. Bonds2

About (2S)-2-aminopropanoic acid;propane-1,1-diamine

(2S)-2-aminopropanoic acid;propane-1,1-diamine (PubChem CID 88729324) has the molecular formula C6H17N3O2 and a molecular weight of 163.22 g/mol. Its IUPAC name is (2S)-2-aminopropanoic acid;propane-1,1-diamine.

Molecular Properties

Compound Name(2S)-2-aminopropanoic acid;propane-1,1-diamine
PubChem CID88729324
Molecular FormulaC6H17N3O2
Molecular Weight163.22 g/mol
Exact Mass163.13
IUPAC Name(2S)-2-aminopropanoic acid;propane-1,1-diamine
SMILESCCC(N)N.C[C@H](N)C(=O)O
InChIInChI=1S/C3H10N2.C3H7NO2/c1-2-3(4)5;1-2(4)3(5)6/h3H,2,4-5H2,1H3;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyLBJKGLMNTUVGSS-WNQIDUERSA-N
XLogP-0.94
TPSA115.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopropanoic acid
CID 18446182
(2S)-2-aminopropanoic acid
CID 5950
(2R)-2-aminopropanoic acid
CID 18611140
CID 86589108
CID 86589108
(2R)-2-aminopropanoic acid;phosphane
CID 157319334
tris(2-aminopropanoic acid);cobalt
CID 50909705
(2S)-2-aminopropanoic acid;polane
CID 173022618
2-aminopropanoic acid;tetraethylazanium
CID 175034793
trisodium;(2S)-2-aminopropanoic acid;hydride
CID 174824458
potassium;2-aminopropanoic acid;hydride
CID 173162937
acetic acid;(2S)-2-aminopropanoic acid
CID 87112640
acetic acid;(2S)-2-aminopropanoic acid
CID 87950802

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanoic acid;propane-1,1-diamine?
The IUPAC name of (2S)-2-aminopropanoic acid;propane-1,1-diamine (CID 88729324) is (2S)-2-aminopropanoic acid;propane-1,1-diamine.
What is the SMILES notation for (2S)-2-aminopropanoic acid;propane-1,1-diamine?
The canonical SMILES for (2S)-2-aminopropanoic acid;propane-1,1-diamine is CCC(N)N.C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-aminopropanoic acid;propane-1,1-diamine?
The InChIKey is LBJKGLMNTUVGSS-WNQIDUERSA-N. The full InChI is InChI=1S/C3H10N2.C3H7NO2/c1-2-3(4)5;1-2(4)3(5)6/h3H,2,4-5H2,1H3;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminopropanoic acid;propane-1,1-diamine?
(2S)-2-aminopropanoic acid;propane-1,1-diamine has a molecular weight of 163.22 g/mol, XLogP of -0.94, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanoic acid;propane-1,1-diamine is sourced from PubChem (CID 88729324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).