(2R)-2-amino-5-[(ethylsulfanylamino)methylideneamino]pentanoic acid

C8H17N3O2S — CID 54237615

IUPAC(2R)-2-amino-5-[(ethylsulfanylamino)methylideneamino]pentanoic acid
SMILESCCSN/C=N/CCC[C@@H](N)C(=O)O
InChIInChI=1S/C8H17N3O2S/c1-2-14-11-6-10-5-3-4-7(9)8(12)13/h6-7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m1/s1
InChIKeyQNRHLYFXEASKAR-SSDOTTSWSA-N
MW219.31 g/mol
LogP0.46
Rot. Bonds8

About (2R)-2-amino-5-[(ethylsulfanylamino)methylideneamino]pentanoic acid

(2R)-2-amino-5-[(ethylsulfanylamino)methylideneamino]pentanoic acid (PubChem CID 54237615) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is (2R)-2-amino-5-[(ethylsulfanylamino)methylideneamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-5-[(ethylsulfanylamino)methylideneamino]pentanoic acid
PubChem CID54237615
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC Name(2R)-2-amino-5-[(ethylsulfanylamino)methylideneamino]pentanoic acid
SMILESCCSN/C=N/CCC[C@@H](N)C(=O)O
InChIInChI=1S/C8H17N3O2S/c1-2-14-11-6-10-5-3-4-7(9)8(12)13/h6-7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m1/s1
InChIKeyQNRHLYFXEASKAR-SSDOTTSWSA-N
XLogP0.46
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[[amino(ethylsulfanyl)methylidene]amino]pentanoic acid
CID 22507208
2-amino-4-(hydrazinylmethylideneamino)butanoic acid
CID 3014815
(2R)-5-(hydrazinylmethylideneamino)-2-hydroxypentanoic acid
CID 156772994
(2R)-2-amino-5-[[amino(ethylamino)methylidene]amino]pentanoic acid
CID 10798159
CID 59325926
CID 59325926
2,6-diaminoheptanedioic acid
CID 865
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2S)-2-amino-5-(1-aminopropylideneamino)pentanoic acid;hydrochloride
CID 90470185
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-propylguanidine
CID 87334568
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethanol;hydrochloride
CID 174671345
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[(ethylsulfanylamino)methylideneamino]pentanoic acid?
The IUPAC name of (2R)-2-amino-5-[(ethylsulfanylamino)methylideneamino]pentanoic acid (CID 54237615) is (2R)-2-amino-5-[(ethylsulfanylamino)methylideneamino]pentanoic acid.
What is the SMILES notation for (2R)-2-amino-5-[(ethylsulfanylamino)methylideneamino]pentanoic acid?
The canonical SMILES for (2R)-2-amino-5-[(ethylsulfanylamino)methylideneamino]pentanoic acid is CCSN/C=N/CCC[C@@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-5-[(ethylsulfanylamino)methylideneamino]pentanoic acid?
The InChIKey is QNRHLYFXEASKAR-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H17N3O2S/c1-2-14-11-6-10-5-3-4-7(9)8(12)13/h6-7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m1/s1.
What are the key properties of (2R)-2-amino-5-[(ethylsulfanylamino)methylideneamino]pentanoic acid?
(2R)-2-amino-5-[(ethylsulfanylamino)methylideneamino]pentanoic acid has a molecular weight of 219.31 g/mol, XLogP of 0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-[(ethylsulfanylamino)methylideneamino]pentanoic acid is sourced from PubChem (CID 54237615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).