(2S)-2-amino-5-[[amino(prop-2-enylsulfanyl)methylidene]amino]pentanoic acid

C9H17N3O2S — CID 15480439

IUPAC(2S)-2-amino-5-[[amino(prop-2-enylsulfanyl)methylidene]amino]pentanoic acid
SMILESC=CCS/C(N)=N\CCC[C@H](N)C(=O)O
InChIInChI=1S/C9H17N3O2S/c1-2-6-15-9(11)12-5-3-4-7(10)8(13)14/h2,7H,1,3-6,10H2,(H2,11,12)(H,13,14)/t7-/m0/s1
InChIKeyBCPCRQOCVRAHLY-ZETCQYMHSA-N
MW231.32 g/mol
LogP0.41
Rot. Bonds7

About (2S)-2-amino-5-[[amino(prop-2-enylsulfanyl)methylidene]amino]pentanoic acid

(2S)-2-amino-5-[[amino(prop-2-enylsulfanyl)methylidene]amino]pentanoic acid (PubChem CID 15480439) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is (2S)-2-amino-5-[[amino(prop-2-enylsulfanyl)methylidene]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[amino(prop-2-enylsulfanyl)methylidene]amino]pentanoic acid
PubChem CID15480439
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name(2S)-2-amino-5-[[amino(prop-2-enylsulfanyl)methylidene]amino]pentanoic acid
SMILESC=CCS/C(N)=N\CCC[C@H](N)C(=O)O
InChIInChI=1S/C9H17N3O2S/c1-2-6-15-9(11)12-5-3-4-7(10)8(13)14/h2,7H,1,3-6,10H2,(H2,11,12)(H,13,14)/t7-/m0/s1
InChIKeyBCPCRQOCVRAHLY-ZETCQYMHSA-N
XLogP0.41
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.41
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[[amino(ethylsulfanyl)methylidene]amino]pentanoic acid
CID 22507208
2-amino-5-(1-aminobut-3-enylideneamino)pentanoic acid
CID 22141943
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
2-amino-5-(diaminomethylideneamino)pentanoic acid;formamide
CID 174953444
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256
2-amino-5-(diaminomethylideneamino)pentanoic acid;azane;phosphane
CID 175416337

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[amino(prop-2-enylsulfanyl)methylidene]amino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[amino(prop-2-enylsulfanyl)methylidene]amino]pentanoic acid (CID 15480439) is (2S)-2-amino-5-[[amino(prop-2-enylsulfanyl)methylidene]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[amino(prop-2-enylsulfanyl)methylidene]amino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[amino(prop-2-enylsulfanyl)methylidene]amino]pentanoic acid is C=CCS/C(N)=N\CCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[amino(prop-2-enylsulfanyl)methylidene]amino]pentanoic acid?
The InChIKey is BCPCRQOCVRAHLY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-2-6-15-9(11)12-5-3-4-7(10)8(13)14/h2,7H,1,3-6,10H2,(H2,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[amino(prop-2-enylsulfanyl)methylidene]amino]pentanoic acid?
(2S)-2-amino-5-[[amino(prop-2-enylsulfanyl)methylidene]amino]pentanoic acid has a molecular weight of 231.32 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[amino(prop-2-enylsulfanyl)methylidene]amino]pentanoic acid is sourced from PubChem (CID 15480439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).