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

C10H16N4O2 — CID 87560082

IUPAC1,1-diisocyanoethyl (2S)-2,6-diaminohexanoate
SMILES[C-]#[N+]C(C)([N+]#[C-])OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C10H16N4O2/c1-10(13-2,14-3)16-9(15)8(12)6-4-5-7-11/h8H,4-7,11-12H2,1H3/t8-/m0/s1
InChIKeyQNKFETUZHROZAX-QMMMGPOBSA-N
MW224.26 g/mol
LogP0.50
Rot. Bonds6

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

1,1-diisocyanoethyl (2S)-2,6-diaminohexanoate (PubChem CID 87560082) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1,1-diisocyanoethyl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name1,1-diisocyanoethyl (2S)-2,6-diaminohexanoate
PubChem CID87560082
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name1,1-diisocyanoethyl (2S)-2,6-diaminohexanoate
SMILES[C-]#[N+]C(C)([N+]#[C-])OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C10H16N4O2/c1-10(13-2,14-3)16-9(15)8(12)6-4-5-7-11/h8H,4-7,11-12H2,1H3/t8-/m0/s1
InChIKeyQNKFETUZHROZAX-QMMMGPOBSA-N
XLogP0.50
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
2-aminobutan-2-yl (2S)-2,6-diaminohexanoate
CID 139681735
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
amino (2S)-2,6-diaminohexanoate
CID 18651785
diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199
tert-butyl 2-amino-5-fluoropentanoate
CID 5323645
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678
1-aminoethyl (2S)-2,6-diaminohexanoate;trihydrochloride
CID 173222742
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301

Frequently Asked Questions

What is the IUPAC name of 1,1-diisocyanoethyl (2S)-2,6-diaminohexanoate?
The IUPAC name of 1,1-diisocyanoethyl (2S)-2,6-diaminohexanoate (CID 87560082) is 1,1-diisocyanoethyl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for 1,1-diisocyanoethyl (2S)-2,6-diaminohexanoate?
The canonical SMILES for 1,1-diisocyanoethyl (2S)-2,6-diaminohexanoate is [C-]#[N+]C(C)([N+]#[C-])OC(=O)[C@@H](N)CCCCN.
What is the InChIKey of 1,1-diisocyanoethyl (2S)-2,6-diaminohexanoate?
The InChIKey is QNKFETUZHROZAX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-10(13-2,14-3)16-9(15)8(12)6-4-5-7-11/h8H,4-7,11-12H2,1H3/t8-/m0/s1.
What are the key properties of 1,1-diisocyanoethyl (2S)-2,6-diaminohexanoate?
1,1-diisocyanoethyl (2S)-2,6-diaminohexanoate has a molecular weight of 224.26 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diisocyanoethyl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 87560082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).