(2S)-5-amino-3-imino-2-(methylsulfanylmethylamino)pentanoic acid

C7H15N3O2S — CID 139720522

IUPAC(2S)-5-amino-3-imino-2-(methylsulfanylmethylamino)pentanoic acid
SMILES[H]/N=C(\CCN)[C@H](NCSC)C(=O)O
InChIInChI=1S/C7H15N3O2S/c1-13-4-10-6(7(11)12)5(9)2-3-8/h6,9-10H,2-4,8H2,1H3,(H,11,12)/b9-5+/t6-/m0/s1
InChIKeyWCAOKTPFDXHXNX-HOITVRGQSA-N
MW205.28 g/mol
LogP-0.28
Rot. Bonds7

About (2S)-5-amino-3-imino-2-(methylsulfanylmethylamino)pentanoic acid

(2S)-5-amino-3-imino-2-(methylsulfanylmethylamino)pentanoic acid (PubChem CID 139720522) has the molecular formula C7H15N3O2S and a molecular weight of 205.28 g/mol. Its IUPAC name is (2S)-5-amino-3-imino-2-(methylsulfanylmethylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-3-imino-2-(methylsulfanylmethylamino)pentanoic acid
PubChem CID139720522
Molecular FormulaC7H15N3O2S
Molecular Weight205.28 g/mol
Exact Mass205.09
IUPAC Name(2S)-5-amino-3-imino-2-(methylsulfanylmethylamino)pentanoic acid
SMILES[H]/N=C(\CCN)[C@H](NCSC)C(=O)O
InChIInChI=1S/C7H15N3O2S/c1-13-4-10-6(7(11)12)5(9)2-3-8/h6,9-10H,2-4,8H2,1H3,(H,11,12)/b9-5+/t6-/m0/s1
InChIKeyWCAOKTPFDXHXNX-HOITVRGQSA-N
XLogP-0.28
TPSA99.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(methylsulfanylmethylamino)pent-3-enoic acid
CID 91275485
(5-amino-3-iminopentan-2-yl) sulfite
CID 91805846
3-(methylsulfanylmethylamino)pentanedioic acid
CID 167189719
2-(5-aminopentylamino)propanedioic acid
CID 88628628
2-(3-aminopropanoyl)propanedioic acid
CID 172844038
(2S)-2-ethyl-5-hydroxy-3-iminopentanoic acid
CID 174483096
3-aminopropanoic acid;2-formamido-4-methylsulfanylbutanoic acid
CID 174949821
2-[(4-amino-2-oxobutyl)amino]butanoic acid
CID 151724427
5-aminopentanoic acid;4-methylsulfanylbutanoic acid
CID 170707208
(2S)-2-(4-aminobutylamino)propanoic acid
CID 45082347
3-(15N)azanyl(113C)propanoic acid
CID 11366951
CID 160895097
CID 160895097

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-3-imino-2-(methylsulfanylmethylamino)pentanoic acid?
The IUPAC name of (2S)-5-amino-3-imino-2-(methylsulfanylmethylamino)pentanoic acid (CID 139720522) is (2S)-5-amino-3-imino-2-(methylsulfanylmethylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-amino-3-imino-2-(methylsulfanylmethylamino)pentanoic acid?
The canonical SMILES for (2S)-5-amino-3-imino-2-(methylsulfanylmethylamino)pentanoic acid is [H]/N=C(\CCN)[C@H](NCSC)C(=O)O.
What is the InChIKey of (2S)-5-amino-3-imino-2-(methylsulfanylmethylamino)pentanoic acid?
The InChIKey is WCAOKTPFDXHXNX-HOITVRGQSA-N. The full InChI is InChI=1S/C7H15N3O2S/c1-13-4-10-6(7(11)12)5(9)2-3-8/h6,9-10H,2-4,8H2,1H3,(H,11,12)/b9-5+/t6-/m0/s1.
What are the key properties of (2S)-5-amino-3-imino-2-(methylsulfanylmethylamino)pentanoic acid?
(2S)-5-amino-3-imino-2-(methylsulfanylmethylamino)pentanoic acid has a molecular weight of 205.28 g/mol, XLogP of -0.28, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-3-imino-2-(methylsulfanylmethylamino)pentanoic acid is sourced from PubChem (CID 139720522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).