2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine

C8H18N4O — CID 134551000

IUPAC2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine
SMILESCC(=O)[C@H](N)[C@H](C)CCN=C(N)N
InChIInChI=1S/C8H18N4O/c1-5(7(9)6(2)13)3-4-12-8(10)11/h5,7H,3-4,9H2,1-2H3,(H4,10,11,12)/t5-,7-/m1/s1
InChIKeyHXWHJYUXRHBFOR-IYSWYEEDSA-N
MW186.26 g/mol
LogP-0.80
Rot. Bonds5

About 2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine

2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine (PubChem CID 134551000) has the molecular formula C8H18N4O and a molecular weight of 186.26 g/mol. Its IUPAC name is 2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine.

Molecular Properties

Compound Name2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine
PubChem CID134551000
Molecular FormulaC8H18N4O
Molecular Weight186.26 g/mol
Exact Mass186.15
IUPAC Name2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine
SMILESCC(=O)[C@H](N)[C@H](C)CCN=C(N)N
InChIInChI=1S/C8H18N4O/c1-5(7(9)6(2)13)3-4-12-8(10)11/h5,7H,3-4,9H2,1-2H3,(H4,10,11,12)/t5-,7-/m1/s1
InChIKeyHXWHJYUXRHBFOR-IYSWYEEDSA-N
XLogP-0.80
TPSA107.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-diamino-4-oxohexyl)guanidine
CID 91251591
(2S)-2-amino-4-(diaminomethylideneamino)butanoic acid
CID 11389551
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopropanoic acid
CID 21226270
ethane;2-[4-(methylamino)-5-oxohexyl]guanidine
CID 145328889
2-(3-amino-4-oxohexyl)guanidine
CID 91590692
(2S)-2-amino-5-[[amino(methylsulfanyl)methylidene]amino]-3-methylpentanoic acid
CID 18656744
2-[16-(methylamino)-17-oxooctadecyl]guanidine
CID 149014155
acetic acid;(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 90473494
(2S)-5-(diaminomethylideneamino)-2-(propan-2-ylamino)pentanoic acid
CID 59709383
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate
CID 87670814

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine?
The IUPAC name of 2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine (CID 134551000) is 2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine.
What is the SMILES notation for 2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine?
The canonical SMILES for 2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine is CC(=O)[C@H](N)[C@H](C)CCN=C(N)N.
What is the InChIKey of 2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine?
The InChIKey is HXWHJYUXRHBFOR-IYSWYEEDSA-N. The full InChI is InChI=1S/C8H18N4O/c1-5(7(9)6(2)13)3-4-12-8(10)11/h5,7H,3-4,9H2,1-2H3,(H4,10,11,12)/t5-,7-/m1/s1.
What are the key properties of 2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine?
2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine has a molecular weight of 186.26 g/mol, XLogP of -0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine is sourced from PubChem (CID 134551000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).