(2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid

C8H18N4O2 — CID 54046473

IUPAC(2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid
SMILES[H]/N=C(\N)N(C)CCC[C@H](NC)C(=O)O
InChIInChI=1S/C8H18N4O2/c1-11-6(7(13)14)4-3-5-12(2)8(9)10/h6,11H,3-5H2,1-2H3,(H3,9,10)(H,13,14)/t6-/m0/s1
InChIKeyLPXQXJCKIVPYEJ-LURJTMIESA-N
MW202.26 g/mol
LogP-0.74
Rot. Bonds6

About (2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid

(2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid (PubChem CID 54046473) has the molecular formula C8H18N4O2 and a molecular weight of 202.26 g/mol. Its IUPAC name is (2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid
PubChem CID54046473
Molecular FormulaC8H18N4O2
Molecular Weight202.26 g/mol
Exact Mass202.14
IUPAC Name(2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid
SMILES[H]/N=C(\N)N(C)CCC[C@H](NC)C(=O)O
InChIInChI=1S/C8H18N4O2/c1-11-6(7(13)14)4-3-5-12(2)8(9)10/h6,11H,3-5H2,1-2H3,(H3,9,10)(H,13,14)/t6-/m0/s1
InChIKeyLPXQXJCKIVPYEJ-LURJTMIESA-N
XLogP-0.74
TPSA102.44 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
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

(2S)-6-amino-2-(methylamino)-6-oxohexanoic acid
CID 177277672
acetic acid;1-dodecyl-1-methylguanidine
CID 23124067
(2R)-2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 58468427
5-amino-2-(methylamino)pentanoic acid;hydrochloride
CID 23216389
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
5-(aminomethylideneamino)-2-(methylamino)pentanoic acid
CID 178031591
6-methyl-2-(methylamino)heptanoic acid
CID 91290146
methyl 5-[carbamimidoyl(methyl)amino]pentanoate
CID 87620883
(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375
(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
CID 87065655
4-[carbamimidoyl(methyl)amino]butyl acetate
CID 54284937

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid?
The IUPAC name of (2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid (CID 54046473) is (2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid?
The canonical SMILES for (2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid is [H]/N=C(\N)N(C)CCC[C@H](NC)C(=O)O.
What is the InChIKey of (2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid?
The InChIKey is LPXQXJCKIVPYEJ-LURJTMIESA-N. The full InChI is InChI=1S/C8H18N4O2/c1-11-6(7(13)14)4-3-5-12(2)8(9)10/h6,11H,3-5H2,1-2H3,(H3,9,10)(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid?
(2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid has a molecular weight of 202.26 g/mol, XLogP of -0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[carbamimidoyl(methyl)amino]-2-(methylamino)pentanoic acid is sourced from PubChem (CID 54046473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).