(2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid

C8H17N3O4S — CID 87946664

IUPAC(2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid
SMILES[H]/N=C/CNCCS(=O)(=O)C[C@](C)(N)C(=O)O
InChIInChI=1S/C8H17N3O4S/c1-8(10,7(12)13)6-16(14,15)5-4-11-3-2-9/h2,9,11H,3-6,10H2,1H3,(H,12,13)/b9-2+/t8-/m0/s1
InChIKeyKDWXIEXNOAQMNY-OPOJIDBRSA-N
MW251.31 g/mol
LogP-1.56
Rot. Bonds8

About (2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid

(2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid (PubChem CID 87946664) has the molecular formula C8H17N3O4S and a molecular weight of 251.31 g/mol. Its IUPAC name is (2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid
PubChem CID87946664
Molecular FormulaC8H17N3O4S
Molecular Weight251.31 g/mol
Exact Mass251.09
IUPAC Name(2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid
SMILES[H]/N=C/CNCCS(=O)(=O)C[C@](C)(N)C(=O)O
InChIInChI=1S/C8H17N3O4S/c1-8(10,7(12)13)6-16(14,15)5-4-11-3-2-9/h2,9,11H,3-6,10H2,1H3,(H,12,13)/b9-2+/t8-/m0/s1
InChIKeyKDWXIEXNOAQMNY-OPOJIDBRSA-N
XLogP-1.56
TPSA133.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 5-1.56
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'}

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Related Compounds

2-(2-iminoethylamino)ethyl (2R)-2-amino-2-methyl-3-sulfanylpropanoate
CID 87967845
acetic acid;N-ethyl-N'-[2-[2-[2-(2-iminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 175291540
2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid
CID 10448902
methyl (E)-2-amino-7-(2-iminoethylamino)-2-methylhept-5-enoate
CID 141051437
(2S)-2-amino-5-(2-iminoethylamino)pentanoic acid
CID 87252221
(2S)-2-amino-2-methylbutanoic acid;sulfuric acid
CID 175752113
N-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine
CID 106547093
2-(2-ethylsulfonylethylamino)-2-methylpentanoic acid
CID 43808028
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethylsulfonylethanamine
CID 103642971
(2S)-2-amino-2-methylbutanoic acid
CID 6971276
3-(2-ethylsulfonylethylamino)-2-hydroxypropanamide
CID 106174934
2-methyl-1-propylsulfonylpropan-2-amine
CID 81189137

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid (CID 87946664) is (2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid is [H]/N=C/CNCCS(=O)(=O)C[C@](C)(N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid?
The InChIKey is KDWXIEXNOAQMNY-OPOJIDBRSA-N. The full InChI is InChI=1S/C8H17N3O4S/c1-8(10,7(12)13)6-16(14,15)5-4-11-3-2-9/h2,9,11H,3-6,10H2,1H3,(H,12,13)/b9-2+/t8-/m0/s1.
What are the key properties of (2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid?
(2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid has a molecular weight of 251.31 g/mol, XLogP of -1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid is sourced from PubChem (CID 87946664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).