(3S,6S)-3,6-diamino-2,7-dimethyloctane-4,5-dione

C10H20N2O2 — CID 18346207

IUPAC(3S,6S)-3,6-diamino-2,7-dimethyloctane-4,5-dione
SMILESCC(C)[C@H](N)C(=O)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C10H20N2O2/c1-5(2)7(11)9(13)10(14)8(12)6(3)4/h5-8H,11-12H2,1-4H3/t7-,8-/m0/s1
InChIKeySGUHCFVPINOTCV-YUMQZZPRSA-N
MW200.28 g/mol
LogP0.09
Rot. Bonds5

About (3S,6S)-3,6-diamino-2,7-dimethyloctane-4,5-dione

(3S,6S)-3,6-diamino-2,7-dimethyloctane-4,5-dione (PubChem CID 18346207) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is (3S,6S)-3,6-diamino-2,7-dimethyloctane-4,5-dione.

Molecular Properties

Compound Name(3S,6S)-3,6-diamino-2,7-dimethyloctane-4,5-dione
PubChem CID18346207
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Name(3S,6S)-3,6-diamino-2,7-dimethyloctane-4,5-dione
SMILESCC(C)[C@H](N)C(=O)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C10H20N2O2/c1-5(2)7(11)9(13)10(14)8(12)6(3)4/h5-8H,11-12H2,1-4H3/t7-,8-/m0/s1
InChIKeySGUHCFVPINOTCV-YUMQZZPRSA-N
XLogP0.09
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,2,6,6-Tetramethyl-3-aminoheptan-5-one
CID 116608511
1,4-Diamino-2,2-difluoro-6-methylheptan-3-one
CID 53683365
4-Amino-6-fluoro-2,6-dimethylheptan-3-one
CID 117813256
4-(Fluoroamino)-2,6-dimethylheptan-3-one
CID 123501856
Isoleucylbutanamide
CID 129775532
2-t-Butyl-aminoethyl ketone
CID 129808133
3-Heptanone, 4-amino-6-methyl-, hydrochloride
CID 134473
3-Amino-8,8,8-trifluoro-2-methyloctan-4-one
CID 116549041
6-Amino-1,1,1-trifluoro-8-methylnonan-5-one
CID 116553590
5-Amino-1,1,1-trifluoro-7-methyloctan-4-one
CID 116553640
7-Amino-1,1,1-trifluoro-8-methylnonan-5-one
CID 116606360
6-Amino-1,1,1-trifluoro-7-methyloctan-4-one
CID 116606419

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-diamino-2,7-dimethyloctane-4,5-dione?
The IUPAC name of (3S,6S)-3,6-diamino-2,7-dimethyloctane-4,5-dione (CID 18346207) is (3S,6S)-3,6-diamino-2,7-dimethyloctane-4,5-dione.
What is the SMILES notation for (3S,6S)-3,6-diamino-2,7-dimethyloctane-4,5-dione?
The canonical SMILES for (3S,6S)-3,6-diamino-2,7-dimethyloctane-4,5-dione is CC(C)[C@H](N)C(=O)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of (3S,6S)-3,6-diamino-2,7-dimethyloctane-4,5-dione?
The InChIKey is SGUHCFVPINOTCV-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-5(2)7(11)9(13)10(14)8(12)6(3)4/h5-8H,11-12H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of (3S,6S)-3,6-diamino-2,7-dimethyloctane-4,5-dione?
(3S,6S)-3,6-diamino-2,7-dimethyloctane-4,5-dione has a molecular weight of 200.28 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-diamino-2,7-dimethyloctane-4,5-dione is sourced from PubChem (CID 18346207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).