2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate

C8H17N3O2S — CID 87967845

IUPAC2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate
SMILES[H]/N=C/CNCCOC(=O)[C@@](C)(N)CS
InChIInChI=1S/C8H17N3O2S/c1-8(10,6-14)7(12)13-5-4-11-3-2-9/h2,9,11,14H,3-6,10H2,1H3/b9-2+/t8-/m0/s1
InChIKeyXKQJNTDCUJNLTR-OPOJIDBRSA-N
MW219.31 g/mol
LogP-0.58
Rot. Bonds7

About 2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate

2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate (PubChem CID 87967845) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate.

Molecular Properties

Compound Name2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate
PubChem CID87967845
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC Name2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate
SMILES[H]/N=C/CNCCOC(=O)[C@@](C)(N)CS
InChIInChI=1S/C8H17N3O2S/c1-8(10,6-14)7(12)13-5-4-11-3-2-9/h2,9,11,14H,3-6,10H2,1H3/b9-2+/t8-/m0/s1
InChIKeyXKQJNTDCUJNLTR-OPOJIDBRSA-N
XLogP-0.58
TPSA88.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid
CID 87946664
methyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate
CID 141051437
ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate
CID 45082477
acetic acid;N-ethyl-N'-[2-[2-[2-(2-iminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 175291540
2-(butylamino)ethyl 2,2-dimethylpropanoate
CID 82532408
(2S)-2-amino-5-(2-iminoethylamino)pentanoic acid
CID 87252221
propyl (2S)-2-amino-2-methylbutanoate
CID 92977098
butyl 2-amino-3-hydroxy-2-methylpropanoate
CID 91407475
[2-ethyl-2-[(2-iminoethylamino)carbamoyloxymethyl]butyl] 2,2-dimethylpropanoate
CID 163594363
octyl 2-amino-2-methylbutanoate
CID 79798177
hexyl (2S)-2-amino-2-methylbutanoate;hydrochloride
CID 162724688
2-[2-(2,2-dimethylpropanoyloxy)ethylamino]acetate
CID 163539712

Frequently Asked Questions

What is the IUPAC name of 2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate?
The IUPAC name of 2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate (CID 87967845) is 2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate.
What is the SMILES notation for 2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate?
The canonical SMILES for 2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate is [H]/N=C/CNCCOC(=O)[C@@](C)(N)CS.
What is the InChIKey of 2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate?
The InChIKey is XKQJNTDCUJNLTR-OPOJIDBRSA-N. The full InChI is InChI=1S/C8H17N3O2S/c1-8(10,6-14)7(12)13-5-4-11-3-2-9/h2,9,11,14H,3-6,10H2,1H3/b9-2+/t8-/m0/s1.
What are the key properties of 2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate?
2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate has a molecular weight of 219.31 g/mol, XLogP of -0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate is sourced from PubChem (CID 87967845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).