(2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]-3-methylpentanoic acid

C8H17N3O2S — CID 18656744

IUPAC(2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]-3-methylpentanoic acid
SMILESCS/C(N)=N\CCC(C)[C@H](N)C(=O)O
InChIInChI=1S/C8H17N3O2S/c1-5(6(9)7(12)13)3-4-11-8(10)14-2/h5-6H,3-4,9H2,1-2H3,(H2,10,11)(H,12,13)/t5?,6-/m0/s1
InChIKeyIYQPIKQSPAZZBN-GDVGLLTNSA-N
MW219.31 g/mol
LogP0.10
Rot. Bonds5

About (2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]-3-methylpentanoic acid

(2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]-3-methylpentanoic acid (PubChem CID 18656744) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is (2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]-3-methylpentanoic acid
PubChem CID18656744
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC Name(2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]-3-methylpentanoic acid
SMILESCS/C(N)=N\CCC(C)[C@H](N)C(=O)O
InChIInChI=1S/C8H17N3O2S/c1-5(6(9)7(12)13)3-4-11-8(10)14-2/h5-6H,3-4,9H2,1-2H3,(H2,10,11)(H,12,13)/t5?,6-/m0/s1
InChIKeyIYQPIKQSPAZZBN-GDVGLLTNSA-N
XLogP0.10
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-(1-aminobut-3-enylideneamino)-3-methylpentanoic acid
CID 57205815
(2S,3S)-2-amino-5-fluoro-3-methylpentanoic acid
CID 54172835
CID 58481212
CID 58481212
2-amino-3-methyl-5-selanylpentanoic acid
CID 173165921
2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine
CID 134551000
(2S,3S)-2,6-diamino-3-methylhexanoic acid
CID 147560820
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774
sodium (2S,3S)-2-amino-3-methylpentanoic acid
CID 71594993
(3R)-2-amino-3-methylpentanedioic acid
CID 90857110
(2S)-2-amino-3,5-dimethylhexanoic acid
CID 130519483
(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
CID 162355380

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]-3-methylpentanoic acid (CID 18656744) is (2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]-3-methylpentanoic acid is CS/C(N)=N\CCC(C)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]-3-methylpentanoic acid?
The InChIKey is IYQPIKQSPAZZBN-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H17N3O2S/c1-5(6(9)7(12)13)3-4-11-8(10)14-2/h5-6H,3-4,9H2,1-2H3,(H2,10,11)(H,12,13)/t5?,6-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]-3-methylpentanoic acid?
(2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]-3-methylpentanoic acid has a molecular weight of 219.31 g/mol, XLogP of 0.10, 5 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(methylsulfanyl)methylidene]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18656744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).