(2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate

C9H14N4O3 — CID 22825992

IUPAC(2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate
SMILESCN(N=C=O)[C@@H](CCCCN)C(=O)N=C=O
InChIInChI=1S/C9H14N4O3/c1-13(12-7-15)8(4-2-3-5-10)9(16)11-6-14/h8H,2-5,10H2,1H3/t8-/m0/s1
InChIKeyHHEZNUAJJAOQPN-QMMMGPOBSA-N
MW226.24 g/mol
LogP-0.47
Rot. Bonds7

About (2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate

(2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate (PubChem CID 22825992) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is (2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate.

Molecular Properties

Compound Name(2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate
PubChem CID22825992
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name(2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate
SMILESCN(N=C=O)[C@@H](CCCCN)C(=O)N=C=O
InChIInChI=1S/C9H14N4O3/c1-13(12-7-15)8(4-2-3-5-10)9(16)11-6-14/h8H,2-5,10H2,1H3/t8-/m0/s1
InChIKeyHHEZNUAJJAOQPN-QMMMGPOBSA-N
XLogP-0.47
TPSA105.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-6-amino-2-(dimethylamino)hexanoate
CID 22894949
(2S)-6-amino-2-[ethyl(methyl)amino]hexanoic acid
CID 149149504
(2S)-6-amino-2-[methyl(propyl)amino]hexanoic acid
CID 150390621
8-amino-3-(diiodoamino)octan-2-one
CID 88698976
(2S)-6-amino-2-[di(propan-2-yl)amino]hexanoic acid
CID 150108342
(2S)-6-amino-2-[(2-deuterioacetyl)-methylamino]hexanoic acid
CID 153428240
6-amino-2-(diiodoamino)hexanoic acid
CID 175237266
isocyanic acid;methyl 2,6-diaminohexanoate
CID 174893945
isocyanic acid;methyl (2S)-2,6-diaminohexanoate
CID 87836343
(2S)-6-amino-2-[dodecanoyl(isothiocyanato)amino]hexanoic acid
CID 88593036
(2S)-2,6-diaminohexanoic acid;diisocyanatomethane
CID 87664370
6-amino-2-[1-(dimethylamino)propan-2-yl-ethylamino]hexanoic acid
CID 112745824

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate?
The IUPAC name of (2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate (CID 22825992) is (2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate.
What is the SMILES notation for (2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate?
The canonical SMILES for (2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate is CN(N=C=O)[C@@H](CCCCN)C(=O)N=C=O.
What is the InChIKey of (2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate?
The InChIKey is HHEZNUAJJAOQPN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-13(12-7-15)8(4-2-3-5-10)9(16)11-6-14/h8H,2-5,10H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate?
(2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate has a molecular weight of 226.24 g/mol, XLogP of -0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[isocyanato(methyl)amino]hexanoyl isocyanate is sourced from PubChem (CID 22825992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).