1,6-diaminohexyl (2S)-2,6-diaminohexanoate

C12H28N4O2 — CID 57063543

IUPAC1,6-diaminohexyl (2S)-2,6-diaminohexanoate
SMILESNCCCCCC(N)OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C12H28N4O2/c13-8-4-1-2-7-11(16)18-12(17)10(15)6-3-5-9-14/h10-11H,1-9,13-16H2/t10-,11?/m0/s1
InChIKeyJXJLVVHSCSXWBJ-VUWPPUDQSA-N
MW260.38 g/mol
LogP-0.21
Rot. Bonds11

About 1,6-diaminohexyl (2S)-2,6-diaminohexanoate

1,6-diaminohexyl (2S)-2,6-diaminohexanoate (PubChem CID 57063543) has the molecular formula C12H28N4O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 1,6-diaminohexyl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name1,6-diaminohexyl (2S)-2,6-diaminohexanoate
PubChem CID57063543
Molecular FormulaC12H28N4O2
Molecular Weight260.38 g/mol
Exact Mass260.22
IUPAC Name1,6-diaminohexyl (2S)-2,6-diaminohexanoate
SMILESNCCCCCC(N)OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C12H28N4O2/c13-8-4-1-2-7-11(16)18-12(17)10(15)6-3-5-9-14/h10-11H,1-9,13-16H2/t10-,11?/m0/s1
InChIKeyJXJLVVHSCSXWBJ-VUWPPUDQSA-N
XLogP-0.21
TPSA130.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
copper;1,6-diaminohexyl acetate
CID 88783047
bis(1,6-diaminohexyl) dodecanedioate
CID 57199715
bis(1,5-diaminopentyl) octanedioate
CID 174941470
1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride
CID 173222742
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
pentan-3-yl (2S)-2,6-diaminohexanoate
CID 151791737
amino (2S)-2,6-diaminohexanoate
CID 18651785
hexadecan-2-yl (2S)-2,6-diaminohexanoate
CID 56638028
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
(2-aminoacetyl) 2,8-diaminooctanoate
CID 56999097
1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate
CID 87788657

Frequently Asked Questions

What is the IUPAC name of 1,6-diaminohexyl (2S)-2,6-diaminohexanoate?
The IUPAC name of 1,6-diaminohexyl (2S)-2,6-diaminohexanoate (CID 57063543) is 1,6-diaminohexyl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for 1,6-diaminohexyl (2S)-2,6-diaminohexanoate?
The canonical SMILES for 1,6-diaminohexyl (2S)-2,6-diaminohexanoate is NCCCCCC(N)OC(=O)[C@@H](N)CCCCN.
What is the InChIKey of 1,6-diaminohexyl (2S)-2,6-diaminohexanoate?
The InChIKey is JXJLVVHSCSXWBJ-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H28N4O2/c13-8-4-1-2-7-11(16)18-12(17)10(15)6-3-5-9-14/h10-11H,1-9,13-16H2/t10-,11?/m0/s1.
What are the key properties of 1,6-diaminohexyl (2S)-2,6-diaminohexanoate?
1,6-diaminohexyl (2S)-2,6-diaminohexanoate has a molecular weight of 260.38 g/mol, XLogP of -0.21, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diaminohexyl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 57063543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).