(2S)-2,6-diaminohexanoic acid;pyrazolidin-3-one

C9H20N4O3 — CID 70503215

IUPAC(2S)-2,6-diaminohexanoic acid;pyrazolidin-3-one
SMILESNCCCC[C@H](N)C(=O)O.O=C1CCNN1
InChIInChI=1S/C6H14N2O2.C3H6N2O/c7-4-2-1-3-5(8)6(9)10;6-3-1-2-4-5-3/h5H,1-4,7-8H2,(H,9,10);4H,1-2H2,(H,5,6)/t5-;/m0./s1
InChIKeyLFTVTYJOHOBJOA-JEDNCBNOSA-N
MW232.28 g/mol
LogP-1.46
Rot. Bonds5

About (2S)-2,6-diaminohexanoic acid;pyrazolidin-3-one

(2S)-2,6-diaminohexanoic acid;pyrazolidin-3-one (PubChem CID 70503215) has the molecular formula C9H20N4O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;pyrazolidin-3-one.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;pyrazolidin-3-one
PubChem CID70503215
Molecular FormulaC9H20N4O3
Molecular Weight232.28 g/mol
Exact Mass232.15
IUPAC Name(2S)-2,6-diaminohexanoic acid;pyrazolidin-3-one
SMILESNCCCC[C@H](N)C(=O)O.O=C1CCNN1
InChIInChI=1S/C6H14N2O2.C3H6N2O/c7-4-2-1-3-5(8)6(9)10;6-3-1-2-4-5-3/h5H,1-4,7-8H2,(H,9,10);4H,1-2H2,(H,5,6)/t5-;/m0./s1
InChIKeyLFTVTYJOHOBJOA-JEDNCBNOSA-N
XLogP-1.46
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-1.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis((2S)-2,6-diaminohexanoic acid);piperazine-2,3-dione
CID 158264898
(2S)-2,6-diaminohexanoic acid;piperazine
CID 158265078
azepan-2-one;2,6-diaminohexanoic acid
CID 22134500
carbamic acid;(2S)-2,6-diaminohexanoic acid
CID 87706019
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;pyrazolidin-3-one?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;pyrazolidin-3-one (CID 70503215) is (2S)-2,6-diaminohexanoic acid;pyrazolidin-3-one.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;pyrazolidin-3-one?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;pyrazolidin-3-one is NCCCC[C@H](N)C(=O)O.O=C1CCNN1.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;pyrazolidin-3-one?
The InChIKey is LFTVTYJOHOBJOA-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H14N2O2.C3H6N2O/c7-4-2-1-3-5(8)6(9)10;6-3-1-2-4-5-3/h5H,1-4,7-8H2,(H,9,10);4H,1-2H2,(H,5,6)/t5-;/m0./s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;pyrazolidin-3-one?
(2S)-2,6-diaminohexanoic acid;pyrazolidin-3-one has a molecular weight of 232.28 g/mol, XLogP of -1.46, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;pyrazolidin-3-one is sourced from PubChem (CID 70503215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).