(2S)-2-amino-6-(methylamino)hexanoic acid;isocyanic acid

C9H18N4O4 — CID 118377535

IUPAC(2S)-2-amino-6-(methylamino)hexanoic acid;isocyanic acid
SMILESCNCCCC[C@H](N)C(=O)O.N=C=O.N=C=O
InChIInChI=1S/C7H16N2O2.2CHNO/c1-9-5-3-2-4-6(8)7(10)11;2*2-1-3/h6,9H,2-5,8H2,1H3,(H,10,11);2*2H/t6-;;/m0../s1
InChIKeyFVIDFNMWEVUMGQ-ILKKLZGPSA-N
MW246.27 g/mol
LogP-0.41
Rot. Bonds6

About (2S)-2-amino-6-(methylamino)hexanoic acid;isocyanic acid

(2S)-2-amino-6-(methylamino)hexanoic acid;isocyanic acid (PubChem CID 118377535) has the molecular formula C9H18N4O4 and a molecular weight of 246.27 g/mol. Its IUPAC name is (2S)-2-amino-6-(methylamino)hexanoic acid;isocyanic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(methylamino)hexanoic acid;isocyanic acid
PubChem CID118377535
Molecular FormulaC9H18N4O4
Molecular Weight246.27 g/mol
Exact Mass246.13
IUPAC Name(2S)-2-amino-6-(methylamino)hexanoic acid;isocyanic acid
SMILESCNCCCC[C@H](N)C(=O)O.N=C=O.N=C=O
InChIInChI=1S/C7H16N2O2.2CHNO/c1-9-5-3-2-4-6(8)7(10)11;2*2-1-3/h6,9H,2-5,8H2,1H3,(H,10,11);2*2H/t6-;;/m0../s1
InChIKeyFVIDFNMWEVUMGQ-ILKKLZGPSA-N
XLogP-0.41
TPSA157.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
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

(2S)-2-amino-6-(methylamino)hexanoic acid;ethane
CID 144761266
2,5-diaminopentanoic acid;isocyanic acid
CID 88836930
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
2-amino-6-(phosphanylamino)hexanoic acid
CID 58918471
2-amino-6-(2-oxopropanoylamino)hexanoic acid
CID 59658344
2-amino-21-methyldocosanoic acid
CID 10926747
(2S)-6-[acetyl-[2-(methylamino)ethyl]amino]-2-aminohexanoic acid
CID 135218862
(2R)-2-amino-6-(methylamino)-N-(5-methylhexyl)hexanamide
CID 175614226
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
2-amino-6-(3-methylbutylamino)hexanoic acid
CID 90718970
2,6-diaminoheptanedioic acid
CID 865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(methylamino)hexanoic acid;isocyanic acid?
The IUPAC name of (2S)-2-amino-6-(methylamino)hexanoic acid;isocyanic acid (CID 118377535) is (2S)-2-amino-6-(methylamino)hexanoic acid;isocyanic acid.
What is the SMILES notation for (2S)-2-amino-6-(methylamino)hexanoic acid;isocyanic acid?
The canonical SMILES for (2S)-2-amino-6-(methylamino)hexanoic acid;isocyanic acid is CNCCCC[C@H](N)C(=O)O.N=C=O.N=C=O.
What is the InChIKey of (2S)-2-amino-6-(methylamino)hexanoic acid;isocyanic acid?
The InChIKey is FVIDFNMWEVUMGQ-ILKKLZGPSA-N. The full InChI is InChI=1S/C7H16N2O2.2CHNO/c1-9-5-3-2-4-6(8)7(10)11;2*2-1-3/h6,9H,2-5,8H2,1H3,(H,10,11);2*2H/t6-;;/m0../s1.
What are the key properties of (2S)-2-amino-6-(methylamino)hexanoic acid;isocyanic acid?
(2S)-2-amino-6-(methylamino)hexanoic acid;isocyanic acid has a molecular weight of 246.27 g/mol, XLogP of -0.41, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(methylamino)hexanoic acid;isocyanic acid is sourced from PubChem (CID 118377535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).