(2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride

C7H18Cl2N4O3 — CID 24787823

IUPAC(2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride
SMILESCN(CCC[C@H](N)C(=O)O)/C(N)=N/O.Cl.Cl
InChIInChI=1S/C7H16N4O3.2ClH/c1-11(7(9)10-14)4-2-3-5(8)6(12)13;;/h5,14H,2-4,8H2,1H3,(H2,9,10)(H,12,13);2*1H/t5-;;/m0../s1
InChIKeyDMMHXSLSMLQNIO-XRIGFGBMSA-N
MW277.15 g/mol
LogP-0.34
Rot. Bonds5

About (2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride

(2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride (PubChem CID 24787823) has the molecular formula C7H18Cl2N4O3 and a molecular weight of 277.15 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride
PubChem CID24787823
Molecular FormulaC7H18Cl2N4O3
Molecular Weight277.15 g/mol
Exact Mass276.08
IUPAC Name(2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride
SMILESCN(CCC[C@H](N)C(=O)O)/C(N)=N/O.Cl.Cl
InChIInChI=1S/C7H16N4O3.2ClH/c1-11(7(9)10-14)4-2-3-5(8)6(12)13;;/h5,14H,2-4,8H2,1H3,(H2,9,10)(H,12,13);2*1H/t5-;;/m0../s1
InChIKeyDMMHXSLSMLQNIO-XRIGFGBMSA-N
XLogP-0.34
TPSA125.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-amino-6-(dimethylamino)hexanoic acid;ethane
CID 177245948
2-amino-6-[butanoyl(methyl)amino]hexanoic acid
CID 167006066
actinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride
CID 172971627
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
(2S,10R)-2,10-diamino-11-(dimethylamino)-11-oxoundecanoic acid
CID 137348989
[(5S)-5-amino-5-carboxypentyl]-trimethylazanium;hydrochloride
CID 174771032
2,6-diaminoheptanedioic acid
CID 865
(2S)-2-amino-6-(diethylamino)hexanoic acid
CID 53320301
actinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride
CID 172932438
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride?
The IUPAC name of (2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride (CID 24787823) is (2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride?
The canonical SMILES for (2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride is CN(CCC[C@H](N)C(=O)O)/C(N)=N/O.Cl.Cl.
What is the InChIKey of (2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride?
The InChIKey is DMMHXSLSMLQNIO-XRIGFGBMSA-N. The full InChI is InChI=1S/C7H16N4O3.2ClH/c1-11(7(9)10-14)4-2-3-5(8)6(12)13;;/h5,14H,2-4,8H2,1H3,(H2,9,10)(H,12,13);2*1H/t5-;;/m0../s1.
What are the key properties of (2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride?
(2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride has a molecular weight of 277.15 g/mol, XLogP of -0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride is sourced from PubChem (CID 24787823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).