(2R,9R)-2,9-diamino-4,7,10-trimethyl-8-oxododecanethioic S-acid

C15H30N2O2S — CID 166950968

IUPAC(2R,9R)-2,9-diamino-4,7,10-trimethyl-8-oxododecanethioic S-acid
SMILESCCC(C)[C@@H](N)C(=O)C(C)CCC(C)C[C@@H](N)C(=O)S
InChIInChI=1S/C15H30N2O2S/c1-5-10(3)13(17)14(18)11(4)7-6-9(2)8-12(16)15(19)20/h9-13H,5-8,16-17H2,1-4H3,(H,19,20)/t9?,10?,11?,12-,13-/m1/s1
InChIKeyCQKIHDFUUXBECI-FRRVBIHZSA-N
MW302.48 g/mol
LogP2.16
Rot. Bonds10

About (2R,9R)-2,9-diamino-4,7,10-trimethyl-8-oxododecanethioic S-acid

(2R,9R)-2,9-diamino-4,7,10-trimethyl-8-oxododecanethioic S-acid (PubChem CID 166950968) has the molecular formula C15H30N2O2S and a molecular weight of 302.48 g/mol. Its IUPAC name is (2R,9R)-2,9-diamino-4,7,10-trimethyl-8-oxododecanethioic S-acid.

Molecular Properties

Compound Name(2R,9R)-2,9-diamino-4,7,10-trimethyl-8-oxododecanethioic S-acid
PubChem CID166950968
Molecular FormulaC15H30N2O2S
Molecular Weight302.48 g/mol
Exact Mass302.20
IUPAC Name(2R,9R)-2,9-diamino-4,7,10-trimethyl-8-oxododecanethioic S-acid
SMILESCCC(C)[C@@H](N)C(=O)C(C)CCC(C)C[C@@H](N)C(=O)S
InChIInChI=1S/C15H30N2O2S/c1-5-10(3)13(17)14(18)11(4)7-6-9(2)8-12(16)15(19)20/h9-13H,5-8,16-17H2,1-4H3,(H,19,20)/t9?,10?,11?,12-,13-/m1/s1
InChIKeyCQKIHDFUUXBECI-FRRVBIHZSA-N
XLogP2.16
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
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1,4-diamino-5-methyl-3-oxoheptane-2-sulfonic acid
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(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
2-amino-3-methylpentanoic acid;hydrochloride
CID 13000955
2-amino-3-methylpentanoic acid;manganese
CID 175109832
2-amino-3-methylpentanoic acid;azane
CID 87185080

Frequently Asked Questions

What is the IUPAC name of (2R,9R)-2,9-diamino-4,7,10-trimethyl-8-oxododecanethioic S-acid?
The IUPAC name of (2R,9R)-2,9-diamino-4,7,10-trimethyl-8-oxododecanethioic S-acid (CID 166950968) is (2R,9R)-2,9-diamino-4,7,10-trimethyl-8-oxododecanethioic S-acid.
What is the SMILES notation for (2R,9R)-2,9-diamino-4,7,10-trimethyl-8-oxododecanethioic S-acid?
The canonical SMILES for (2R,9R)-2,9-diamino-4,7,10-trimethyl-8-oxododecanethioic S-acid is CCC(C)[C@@H](N)C(=O)C(C)CCC(C)C[C@@H](N)C(=O)S.
What is the InChIKey of (2R,9R)-2,9-diamino-4,7,10-trimethyl-8-oxododecanethioic S-acid?
The InChIKey is CQKIHDFUUXBECI-FRRVBIHZSA-N. The full InChI is InChI=1S/C15H30N2O2S/c1-5-10(3)13(17)14(18)11(4)7-6-9(2)8-12(16)15(19)20/h9-13H,5-8,16-17H2,1-4H3,(H,19,20)/t9?,10?,11?,12-,13-/m1/s1.
What are the key properties of (2R,9R)-2,9-diamino-4,7,10-trimethyl-8-oxododecanethioic S-acid?
(2R,9R)-2,9-diamino-4,7,10-trimethyl-8-oxododecanethioic S-acid has a molecular weight of 302.48 g/mol, XLogP of 2.16, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,9R)-2,9-diamino-4,7,10-trimethyl-8-oxododecanethioic S-acid is sourced from PubChem (CID 166950968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).