(4S,5S)-2,5,7-triamino-2,7-bis(hydroxymethyl)-4-methyl-4-sulfanyloctanedioic acid

C11H23N3O6S — CID 142796497

IUPAC(4S,5S)-2,5,7-triamino-2,7-bis(hydroxymethyl)-4-methyl-4-sulfanyloctanedioic acid
SMILESC[C@](S)(CC(N)(CO)C(=O)O)[C@@H](N)CC(N)(CO)C(=O)O
InChIInChI=1S/C11H23N3O6S/c1-9(21,3-11(14,5-16)8(19)20)6(12)2-10(13,4-15)7(17)18/h6,15-16,21H,2-5,12-14H2,1H3,(H,17,18)(H,19,20)/t6-,9-,10?,11?/m0/s1
InChIKeyXTKQKIURLZTFMY-DLEKDPJASA-N
MW325.39 g/mol
LogP-2.67
Rot. Bonds9

About (4S,5S)-2,5,7-triamino-2,7-bis(hydroxymethyl)-4-methyl-4-sulfanyloctanedioic acid

(4S,5S)-2,5,7-triamino-2,7-bis(hydroxymethyl)-4-methyl-4-sulfanyloctanedioic acid (PubChem CID 142796497) has the molecular formula C11H23N3O6S and a molecular weight of 325.39 g/mol. Its IUPAC name is (4S,5S)-2,5,7-triamino-2,7-bis(hydroxymethyl)-4-methyl-4-sulfanyloctanedioic acid.

Molecular Properties

Compound Name(4S,5S)-2,5,7-triamino-2,7-bis(hydroxymethyl)-4-methyl-4-sulfanyloctanedioic acid
PubChem CID142796497
Molecular FormulaC11H23N3O6S
Molecular Weight325.39 g/mol
Exact Mass325.13
IUPAC Name(4S,5S)-2,5,7-triamino-2,7-bis(hydroxymethyl)-4-methyl-4-sulfanyloctanedioic acid
SMILESC[C@](S)(CC(N)(CO)C(=O)O)[C@@H](N)CC(N)(CO)C(=O)O
InChIInChI=1S/C11H23N3O6S/c1-9(21,3-11(14,5-16)8(19)20)6(12)2-10(13,4-15)7(17)18/h6,15-16,21H,2-5,12-14H2,1H3,(H,17,18)(H,19,20)/t6-,9-,10?,11?/m0/s1
InChIKeyXTKQKIURLZTFMY-DLEKDPJASA-N
XLogP-2.67
TPSA193.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.39
LogP ≤ 5-2.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2,5,7-triamino-2,7-bis(hydroxymethyl)-4-methyl-4-sulfanyloctanedioic acid?
The IUPAC name of (4S,5S)-2,5,7-triamino-2,7-bis(hydroxymethyl)-4-methyl-4-sulfanyloctanedioic acid (CID 142796497) is (4S,5S)-2,5,7-triamino-2,7-bis(hydroxymethyl)-4-methyl-4-sulfanyloctanedioic acid.
What is the SMILES notation for (4S,5S)-2,5,7-triamino-2,7-bis(hydroxymethyl)-4-methyl-4-sulfanyloctanedioic acid?
The canonical SMILES for (4S,5S)-2,5,7-triamino-2,7-bis(hydroxymethyl)-4-methyl-4-sulfanyloctanedioic acid is C[C@](S)(CC(N)(CO)C(=O)O)[C@@H](N)CC(N)(CO)C(=O)O.
What is the InChIKey of (4S,5S)-2,5,7-triamino-2,7-bis(hydroxymethyl)-4-methyl-4-sulfanyloctanedioic acid?
The InChIKey is XTKQKIURLZTFMY-DLEKDPJASA-N. The full InChI is InChI=1S/C11H23N3O6S/c1-9(21,3-11(14,5-16)8(19)20)6(12)2-10(13,4-15)7(17)18/h6,15-16,21H,2-5,12-14H2,1H3,(H,17,18)(H,19,20)/t6-,9-,10?,11?/m0/s1.
What are the key properties of (4S,5S)-2,5,7-triamino-2,7-bis(hydroxymethyl)-4-methyl-4-sulfanyloctanedioic acid?
(4S,5S)-2,5,7-triamino-2,7-bis(hydroxymethyl)-4-methyl-4-sulfanyloctanedioic acid has a molecular weight of 325.39 g/mol, XLogP of -2.67, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,5,7-triamino-2,7-bis(hydroxymethyl)-4-methyl-4-sulfanyloctanedioic acid is sourced from PubChem (CID 142796497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).