1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid

C8H18N2O4S — CID 19926522

IUPAC1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid
SMILESCCC(C)C(N)C(=O)C(CN)S(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-3-5(2)7(10)8(11)6(4-9)15(12,13)14/h5-7H,3-4,9-10H2,1-2H3,(H,12,13,14)
InChIKeyIFSUKVMJDDPDQX-UHFFFAOYSA-N
MW238.31 g/mol
LogP-0.86
Rot. Bonds6

About 1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid

1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid (PubChem CID 19926522) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid.

Molecular Properties

Compound Name1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid
PubChem CID19926522
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid
SMILESCCC(C)C(N)C(=O)C(CN)S(=O)(=O)O
InChIInChI=1S/C8H18N2O4S/c1-3-5(2)7(10)8(11)6(4-9)15(12,13)14/h5-7H,3-4,9-10H2,1-2H3,(H,12,13,14)
InChIKeyIFSUKVMJDDPDQX-UHFFFAOYSA-N
XLogP-0.86
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-4-amino-2,5-dimethylheptan-3-one
CID 59877270
2-amino-3-methylpentanoic acid;sulfuric acid
CID 87083473
1-amino-3-oxobutane-2-sulfonic acid
CID 18617870
lithium;(2S,3S)-2-amino-3-methylpentanoic acid;hydride
CID 173147542
(2S)-2-amino-3-methylpentanamide
CID 10290817
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
(2S,4R)-1-amino-4,6-dihydroxy-5,5-dimethyl-3-oxohexane-2-sulfonic acid
CID 28766744
(2R)-1-aminopropane-2-sulfonic acid
CID 55285188
(3S)-2-amino-3-methylpentanamide;sulfane
CID 159517895
sodium (2S,3S)-2-amino-3-methylpentanoic acid
CID 71594993
(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
CID 162355380

Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid?
The IUPAC name of 1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid (CID 19926522) is 1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid.
What is the SMILES notation for 1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid?
The canonical SMILES for 1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid is CCC(C)C(N)C(=O)C(CN)S(=O)(=O)O.
What is the InChIKey of 1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid?
The InChIKey is IFSUKVMJDDPDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S/c1-3-5(2)7(10)8(11)6(4-9)15(12,13)14/h5-7H,3-4,9-10H2,1-2H3,(H,12,13,14).
What are the key properties of 1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid?
1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid has a molecular weight of 238.31 g/mol, XLogP of -0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid is sourced from PubChem (CID 19926522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).