(2S)-2,6-diaminohexanoic acid;propanedioic acid

C9H18N2O6 — CID 87251184

IUPAC(2S)-2,6-diaminohexanoic acid;propanedioic acid
SMILESNCCCC[C@H](N)C(=O)O.O=C(O)CC(=O)O
InChIInChI=1S/C6H14N2O2.C3H4O4/c7-4-2-1-3-5(8)6(9)10;4-2(5)1-3(6)7/h5H,1-4,7-8H2,(H,9,10);1H2,(H,4,5)(H,6,7)/t5-;/m0./s1
InChIKeyPRNNJQZYMUNUOM-JEDNCBNOSA-N
MW250.25 g/mol
LogP-0.93
Rot. Bonds7

About (2S)-2,6-diaminohexanoic acid;propanedioic acid

(2S)-2,6-diaminohexanoic acid;propanedioic acid (PubChem CID 87251184) has the molecular formula C9H18N2O6 and a molecular weight of 250.25 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;propanedioic acid.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;propanedioic acid
PubChem CID87251184
Molecular FormulaC9H18N2O6
Molecular Weight250.25 g/mol
Exact Mass250.12
IUPAC Name(2S)-2,6-diaminohexanoic acid;propanedioic acid
SMILESNCCCC[C@H](N)C(=O)O.O=C(O)CC(=O)O
InChIInChI=1S/C6H14N2O2.C3H4O4/c7-4-2-1-3-5(8)6(9)10;4-2(5)1-3(6)7/h5H,1-4,7-8H2,(H,9,10);1H2,(H,4,5)(H,6,7)/t5-;/m0./s1
InChIKeyPRNNJQZYMUNUOM-JEDNCBNOSA-N
XLogP-0.93
TPSA163.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
sodium 2,6-diaminohexanoic acid
CID 18320454
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;propanedioic acid?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;propanedioic acid (CID 87251184) is (2S)-2,6-diaminohexanoic acid;propanedioic acid.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;propanedioic acid?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;propanedioic acid is NCCCC[C@H](N)C(=O)O.O=C(O)CC(=O)O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;propanedioic acid?
The InChIKey is PRNNJQZYMUNUOM-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H14N2O2.C3H4O4/c7-4-2-1-3-5(8)6(9)10;4-2(5)1-3(6)7/h5H,1-4,7-8H2,(H,9,10);1H2,(H,4,5)(H,6,7)/t5-;/m0./s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;propanedioic acid?
(2S)-2,6-diaminohexanoic acid;propanedioic acid has a molecular weight of 250.25 g/mol, XLogP of -0.93, 7 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;propanedioic acid is sourced from PubChem (CID 87251184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).