1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid

C8H18N2O4S — CID 175966630

IUPAC1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid
SMILESCCC(NC(=O)[C@@H](N)C(C)C)S(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-4-6(15(12,13)14)10-8(11)7(9)5(2)3/h5-7H,4,9H2,1-3H3,(H,10,11)(H,12,13,14)/t6?,7-/m0/s1
InChIKeyIBJJZHYSTBGLIU-MLWJPKLSSA-N
MW238.31 g/mol
LogP-0.29
Rot. Bonds5

About 1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid

1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid (PubChem CID 175966630) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid
PubChem CID175966630
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid
SMILESCCC(NC(=O)[C@@H](N)C(C)C)S(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-4-6(15(12,13)14)10-8(11)7(9)5(2)3/h5-7H,4,9H2,1-3H3,(H,10,11)(H,12,13,14)/t6?,7-/m0/s1
InChIKeyIBJJZHYSTBGLIU-MLWJPKLSSA-N
XLogP-0.29
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-methyl-N-pentan-2-ylbutanamide
CID 61148058
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61174009
(2R)-2-amino-3-methyl-N-[(3S)-2-methyl-4-oxohexan-3-yl]butanamide
CID 155089118
(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 61154394
(2R)-2-amino-N-(1-methoxybutan-2-yl)-3-methylbutanamide
CID 79012417
1-hydrazinylpropane-1-sulfonic acid
CID 15566458
(3R,4R,5R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,5-dimethylheptanoic acid
CID 87610116
(2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
CID 101248769
2-amino-3-methyl-N-[(2S)-3-oxobutan-2-yl]butanamide
CID 88930533
(2R)-2-amino-3-methyl-N-[(3S)-2-oxohexan-3-yl]butanamide
CID 59277979
sodium;1-(carbamothioylamino)propane-1-sulfonic acid;hydride
CID 175370370
2-amino-3-methyl-N-(1-oxopropan-2-yl)butanamide;butane;molecular hydrogen
CID 145302166

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid?
The IUPAC name of 1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid (CID 175966630) is 1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid is CCC(NC(=O)[C@@H](N)C(C)C)S(=O)(=O)O.
What is the InChIKey of 1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid?
The InChIKey is IBJJZHYSTBGLIU-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H18N2O4S/c1-4-6(15(12,13)14)10-8(11)7(9)5(2)3/h5-7H,4,9H2,1-3H3,(H,10,11)(H,12,13,14)/t6?,7-/m0/s1.
What are the key properties of 1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid?
1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid has a molecular weight of 238.31 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-amino-3-methylbutanoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 175966630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).