(3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one

C14H30N2O3 — CID 18610389

IUPAC(3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one
SMILESCC[C@H](C)[C@H](N)C(O)C(=O)CC(O)[C@@H](N)CC(C)C
InChIInChI=1S/C14H30N2O3/c1-5-9(4)13(16)14(19)12(18)7-11(17)10(15)6-8(2)3/h8-11,13-14,17,19H,5-7,15-16H2,1-4H3/t9-,10-,11?,13-,14?/m0/s1
InChIKeyGUYZFATXFZULGR-JAJSBXODSA-N
MW274.41 g/mol
LogP0.41
Rot. Bonds9

About (3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one

(3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one (PubChem CID 18610389) has the molecular formula C14H30N2O3 and a molecular weight of 274.41 g/mol. Its IUPAC name is (3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one.

Molecular Properties

Compound Name(3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one
PubChem CID18610389
Molecular FormulaC14H30N2O3
Molecular Weight274.41 g/mol
Exact Mass274.23
IUPAC Name(3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one
SMILESCC[C@H](C)[C@H](N)C(O)C(=O)CC(O)[C@@H](N)CC(C)C
InChIInChI=1S/C14H30N2O3/c1-5-9(4)13(16)14(19)12(18)7-11(17)10(15)6-8(2)3/h8-11,13-14,17,19H,5-7,15-16H2,1-4H3/t9-,10-,11?,13-,14?/m0/s1
InChIKeyGUYZFATXFZULGR-JAJSBXODSA-N
XLogP0.41
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate
CID 18610403
4-amino-6-methylheptan-3-ol;carbonic acid
CID 88724279
(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
CID 157049939
(4S)-2,5-dimethylheptan-4-amine
CID 145304890
5-amino-2,7-dimethyloctan-4-ol
CID 54358847
(3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid
CID 87404801
3-amino-5-methylhexane-1,2-diol
CID 85255378
5-amino-2-methylheptan-4-ol
CID 21419745
(4S,6R)-4,6-diamino-2,8-dimethylnonan-5-ol
CID 10512329
(3S,4S)-4-amino-3-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-6-methylheptanoic acid;2-aminobutanoic acid
CID 88705166
(3R,4R,5R,6S)-3,6-dimethyloctane-4,5-diamine
CID 101057431
(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate
CID 87203953

Frequently Asked Questions

What is the IUPAC name of (3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one?
The IUPAC name of (3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one (CID 18610389) is (3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one.
What is the SMILES notation for (3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one?
The canonical SMILES for (3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one is CC[C@H](C)[C@H](N)C(O)C(=O)CC(O)[C@@H](N)CC(C)C.
What is the InChIKey of (3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one?
The InChIKey is GUYZFATXFZULGR-JAJSBXODSA-N. The full InChI is InChI=1S/C14H30N2O3/c1-5-9(4)13(16)14(19)12(18)7-11(17)10(15)6-8(2)3/h8-11,13-14,17,19H,5-7,15-16H2,1-4H3/t9-,10-,11?,13-,14?/m0/s1.
What are the key properties of (3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one?
(3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one has a molecular weight of 274.41 g/mol, XLogP of 0.41, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one is sourced from PubChem (CID 18610389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).