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

C9H16N4O4 — CID 87664370

IUPAC(2S)-2,6-diaminohexanoic acid;diisocyanatomethane
SMILESNCCCC[C@H](N)C(=O)O.O=C=NCN=C=O
InChIInChI=1S/C6H14N2O2.C3H2N2O2/c7-4-2-1-3-5(8)6(9)10;6-2-4-1-5-3-7/h5H,1-4,7-8H2,(H,9,10);1H2/t5-;/m0./s1
InChIKeyWLACEWFLLUAQFQ-JEDNCBNOSA-N
MW244.25 g/mol
LogP-0.86
Rot. Bonds7

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

(2S)-2,6-diaminohexanoic acid;diisocyanatomethane (PubChem CID 87664370) has the molecular formula C9H16N4O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;diisocyanatomethane.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;diisocyanatomethane
PubChem CID87664370
Molecular FormulaC9H16N4O4
Molecular Weight244.25 g/mol
Exact Mass244.12
IUPAC Name(2S)-2,6-diaminohexanoic acid;diisocyanatomethane
SMILESNCCCC[C@H](N)C(=O)O.O=C=NCN=C=O
InChIInChI=1S/C6H14N2O2.C3H2N2O2/c7-4-2-1-3-5(8)6(9)10;6-2-4-1-5-3-7/h5H,1-4,7-8H2,(H,9,10);1H2/t5-;/m0./s1
InChIKeyWLACEWFLLUAQFQ-JEDNCBNOSA-N
XLogP-0.86
TPSA148.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;diisocyanatomethane?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;diisocyanatomethane (CID 87664370) is (2S)-2,6-diaminohexanoic acid;diisocyanatomethane.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;diisocyanatomethane?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;diisocyanatomethane is NCCCC[C@H](N)C(=O)O.O=C=NCN=C=O.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;diisocyanatomethane?
The InChIKey is WLACEWFLLUAQFQ-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H14N2O2.C3H2N2O2/c7-4-2-1-3-5(8)6(9)10;6-2-4-1-5-3-7/h5H,1-4,7-8H2,(H,9,10);1H2/t5-;/m0./s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;diisocyanatomethane?
(2S)-2,6-diaminohexanoic acid;diisocyanatomethane has a molecular weight of 244.25 g/mol, XLogP of -0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;diisocyanatomethane is sourced from PubChem (CID 87664370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).