2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid

C8H17N3O4S — CID 10448902

IUPAC2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid
SMILESC/C(N)=N\CCS(=O)(=O)CC(C)(N)C(=O)O
InChIInChI=1S/C8H17N3O4S/c1-6(9)11-3-4-16(14,15)5-8(2,10)7(12)13/h3-5,10H2,1-2H3,(H2,9,11)(H,12,13)
InChIKeyADDDJEDAMMOVRD-UHFFFAOYSA-N
MW251.31 g/mol
LogP-1.42
Rot. Bonds6

About 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid

2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid (PubChem CID 10448902) has the molecular formula C8H17N3O4S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid
PubChem CID10448902
Molecular FormulaC8H17N3O4S
Molecular Weight251.31 g/mol
Exact Mass251.09
IUPAC Name2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid
SMILESC/C(N)=N\CCS(=O)(=O)CC(C)(N)C(=O)O
InChIInChI=1S/C8H17N3O4S/c1-6(9)11-3-4-16(14,15)5-8(2,10)7(12)13/h3-5,10H2,1-2H3,(H2,9,11)(H,12,13)
InChIKeyADDDJEDAMMOVRD-UHFFFAOYSA-N
XLogP-1.42
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-amino-3-[2-(1-aminoethylideneamino)ethylsulfinyl]-2-methylpropanoic acid;dihydrochloride
CID 10470504
(2S)-2-amino-2-methylbutanoic acid;sulfuric acid
CID 175752113
(E,2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid
CID 57464321
(2S)-2-amino-6-(1-aminoethylideneamino)-4,5-difluoro-2-methylhex-4-enoic acid
CID 90740068
(Z)-2-amino-6-(1-aminoethylideneamino)-2-methylhex-4-enoic acid;methane
CID 157301795
(2R)-2-amino-3-[2-(2-iminoethylamino)ethylsulfonyl]-2-methylpropanoic acid
CID 87946664
2-amino-7-(1-aminoethylideneamino)-2,3,4-trimethylhept-3-enoic acid
CID 72590955
(2S)-2-amino-2-methylbutanoic acid
CID 6971276
(Z,2R)-2-amino-7-(1-aminoethylideneamino)-2,6-dimethylhept-5-enoic acid
CID 147848709
(Z)-2-amino-7-(1-aminoethylideneamino)-3,4-difluoro-2-methylhept-3-enoic acid
CID 59898074
2-amino-3-fluoro-2-methylpropanoic acid
CID 10898956
2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid
CID 118362424

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid?
The IUPAC name of 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid (CID 10448902) is 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid is C/C(N)=N\CCS(=O)(=O)CC(C)(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid?
The InChIKey is ADDDJEDAMMOVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O4S/c1-6(9)11-3-4-16(14,15)5-8(2,10)7(12)13/h3-5,10H2,1-2H3,(H2,9,11)(H,12,13).
What are the key properties of 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid?
2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid has a molecular weight of 251.31 g/mol, XLogP of -1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfonyl]-2-methylpropanoic acid is sourced from PubChem (CID 10448902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).