deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine

C17H35N3O8S2 — CID 172706210

IUPACdeuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine
SMILESCC(N)Cc1ccccc1.CS(=O)(=O)O.CS(=O)(=O)O.[2H]OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C9H13N.C6H14N2O2.2CH4O3S/c1-8(10)7-9-5-3-2-4-6-9;7-4-2-1-3-5(8)6(9)10;2*1-5(2,3)4/h2-6,8H,7,10H2,1H3;5H,1-4,7-8H2,(H,9,10);2*1H3,(H,2,3,4)/t;5-;;/m.0../s1/i/hD
InChIKeyDPVBKRYMGWGPQN-RWSKMHLZSA-N
MW474.62 g/mol
LogP0.11
Rot. Bonds7

About deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine

deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine (PubChem CID 172706210) has the molecular formula C17H35N3O8S2 and a molecular weight of 474.62 g/mol. Its IUPAC name is deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine.

Molecular Properties

Compound Namedeuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine
PubChem CID172706210
Molecular FormulaC17H35N3O8S2
Molecular Weight474.62 g/mol
Exact Mass474.19
IUPAC Namedeuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine
SMILESCC(N)Cc1ccccc1.CS(=O)(=O)O.CS(=O)(=O)O.[2H]OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C9H13N.C6H14N2O2.2CH4O3S/c1-8(10)7-9-5-3-2-4-6-9;7-4-2-1-3-5(8)6(9)10;2*1-5(2,3)4/h2-6,8H,7,10H2,1H3;5H,1-4,7-8H2,(H,9,10);2*1H3,(H,2,3,4)/t;5-;;/m.0../s1/i/hD
InChIKeyDPVBKRYMGWGPQN-RWSKMHLZSA-N
XLogP0.11
TPSA224.10 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 50.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine
CID 172689330
(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid
CID 169442795
methanesulfonic acid;1-phenylpropan-2-amine
CID 173025540
methanesulfonic acid;(2S)-1-phenylpropan-2-amine
CID 87182702
deuterio (2S)-2-amino-6-(diaminomethylideneamino)hexanoate;1-phenylpropan-2-amine;hydrochloride
CID 172749739
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine
CID 159256589
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid)
CID 66625016
λ2-plumbane;bis((2S)-1-phenylpropan-2-amine);sulfuric acid
CID 173242520
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 18222554
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid
CID 87770950

Frequently Asked Questions

What is the IUPAC name of deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine?
The IUPAC name of deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine (CID 172706210) is deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine.
What is the SMILES notation for deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine?
The canonical SMILES for deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine is CC(N)Cc1ccccc1.CS(=O)(=O)O.CS(=O)(=O)O.[2H]OC(=O)[C@@H](N)CCCCN.
What is the InChIKey of deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine?
The InChIKey is DPVBKRYMGWGPQN-RWSKMHLZSA-N. The full InChI is InChI=1S/C9H13N.C6H14N2O2.2CH4O3S/c1-8(10)7-9-5-3-2-4-6-9;7-4-2-1-3-5(8)6(9)10;2*1-5(2,3)4/h2-6,8H,7,10H2,1H3;5H,1-4,7-8H2,(H,9,10);2*1H3,(H,2,3,4)/t;5-;;/m.0../s1/i/hD.
What are the key properties of deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine?
deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine has a molecular weight of 474.62 g/mol, XLogP of 0.11, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine is sourced from PubChem (CID 172706210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).