(5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione

C9H20N4O2 — CID 89257101

IUPAC(5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione
SMILESCC(=O)CC(=O)[C@@H](N)CCCNC(N)N
InChIInChI=1S/C9H20N4O2/c1-6(14)5-8(15)7(10)3-2-4-13-9(11)12/h7,9,13H,2-5,10-12H2,1H3/t7-/m0/s1
InChIKeyNOZSGICMVHWJRC-ZETCQYMHSA-N
MW216.28 g/mol
LogP-1.57
Rot. Bonds8

About (5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione

(5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione (PubChem CID 89257101) has the molecular formula C9H20N4O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione.

Molecular Properties

Compound Name(5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione
PubChem CID89257101
Molecular FormulaC9H20N4O2
Molecular Weight216.28 g/mol
Exact Mass216.16
IUPAC Name(5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione
SMILESCC(=O)CC(=O)[C@@H](N)CCCNC(N)N
InChIInChI=1S/C9H20N4O2/c1-6(14)5-8(15)7(10)3-2-4-13-9(11)12/h7,9,13H,2-5,10-12H2,1H3/t7-/m0/s1
InChIKeyNOZSGICMVHWJRC-ZETCQYMHSA-N
XLogP-1.57
TPSA124.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-1.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-amino-7-(diaminomethylamino)-2-methylheptan-3-one
CID 148543168
(4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione
CID 122418789
tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate
CID 118228805
2-amino-5-(1-carboxyethylamino)pentanoic acid
CID 22057595
5-(diaminomethylamino)-2-(methylamino)pentanoic acid
CID 134576168
N"-(4-aminopentyl)methanetriamine
CID 89061726
(2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide
CID 126654108
5-amino-6-hydroxyhexane-2,4-dione;azane;tetrahydrochloride
CID 173221930
1,3-diamino-8-[(4,6-diamino-5-oxohexyl)amino]octan-2-one
CID 57296683
(2S)-2-amino-5-[[amino(hydroxy)methyl]amino]pentanoic acid
CID 118054974
acetic acid;(2S)-2,6,8-triamino-7-oxooctanoic acid
CID 22794530
2-(4-aminopentylamino)propanoic acid
CID 142180855

Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione?
The IUPAC name of (5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione (CID 89257101) is (5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione.
What is the SMILES notation for (5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione?
The canonical SMILES for (5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione is CC(=O)CC(=O)[C@@H](N)CCCNC(N)N.
What is the InChIKey of (5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione?
The InChIKey is NOZSGICMVHWJRC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H20N4O2/c1-6(14)5-8(15)7(10)3-2-4-13-9(11)12/h7,9,13H,2-5,10-12H2,1H3/t7-/m0/s1.
What are the key properties of (5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione?
(5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione has a molecular weight of 216.28 g/mol, XLogP of -1.57, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione is sourced from PubChem (CID 89257101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).