2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine

C7H18N4O2 — CID 126727356

IUPAC2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine
SMILESCN[C@@H](CCCN=C(N)N)C(O)O
InChIInChI=1S/C7H18N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5-6,10,12-13H,2-4H2,1H3,(H4,8,9,11)/t5-/m0/s1
InChIKeyZGLTXHRVCJOZPQ-YFKPBYRVSA-N
MW190.25 g/mol
LogP-2.06
Rot. Bonds6

About 2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine

2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine (PubChem CID 126727356) has the molecular formula C7H18N4O2 and a molecular weight of 190.25 g/mol. Its IUPAC name is 2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine
PubChem CID126727356
Molecular FormulaC7H18N4O2
Molecular Weight190.25 g/mol
Exact Mass190.14
IUPAC Name2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine
SMILESCN[C@@H](CCCN=C(N)N)C(O)O
InChIInChI=1S/C7H18N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5-6,10,12-13H,2-4H2,1H3,(H4,8,9,11)/t5-/m0/s1
InChIKeyZGLTXHRVCJOZPQ-YFKPBYRVSA-N
XLogP-2.06
TPSA116.89 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 5-2.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4R)-4-(methylamino)pentyl]guanidine
CID 59032682
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
2-[(4R)-4-(methylamino)hexyl]guanidine
CID 134462565
ethane;2-(4-methylpentyl)guanidine
CID 170602256
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
ethane;2-[4-(methylamino)-5-oxohexyl]guanidine
CID 145328889
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
2-[16-(methylamino)-17-oxooctadecyl]guanidine
CID 149014155
2-(4-butyloctyl)guanidine
CID 167172231
(2R)-5-(diaminomethylideneamino)-2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]pentanoic acid
CID 57329063
2-[4-(methylaminomethyl)-5-oxohexyl]guanidine
CID 89062827

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine?
The IUPAC name of 2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine (CID 126727356) is 2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine.
What is the SMILES notation for 2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine?
The canonical SMILES for 2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine is CN[C@@H](CCCN=C(N)N)C(O)O.
What is the InChIKey of 2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine?
The InChIKey is ZGLTXHRVCJOZPQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H18N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5-6,10,12-13H,2-4H2,1H3,(H4,8,9,11)/t5-/m0/s1.
What are the key properties of 2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine?
2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine has a molecular weight of 190.25 g/mol, XLogP of -2.06, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-5,5-dihydroxy-4-(methylamino)pentyl]guanidine is sourced from PubChem (CID 126727356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).