[(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium

C7H17N4O2+ — CID 138397877

IUPAC[(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium
SMILESC/N=C(\N)NCCC[C@@H]([NH3+])C(=O)O
InChIInChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m1/s1
InChIKeyNTNWOCRCBQPEKQ-RXMQYKEDSA-O
MW189.24 g/mol
LogP-2.00
Rot. Bonds5

About [(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium

[(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium (PubChem CID 138397877) has the molecular formula C7H17N4O2+ and a molecular weight of 189.24 g/mol. Its IUPAC name is [(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium.

Molecular Properties

Compound Name[(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium
PubChem CID138397877
Molecular FormulaC7H17N4O2+
Molecular Weight189.24 g/mol
Exact Mass189.13
IUPAC Name[(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium
SMILESC/N=C(\N)NCCC[C@@H]([NH3+])C(=O)O
InChIInChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m1/s1
InChIKeyNTNWOCRCBQPEKQ-RXMQYKEDSA-O
XLogP-2.00
TPSA115.35 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-2.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium with MolForge

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Related Compounds

(2R)-5-[(N'-methylcarbamimidoyl)amino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 58351884
[[[(4S)-4-azaniumyl-4-carboxybutyl]amino]-(methylamino)methylidene]-methylazanium
CID 53497586
1-butyl-2-methylguanidine;propane
CID 163254942
2-methyl-1-(4-methyl-3-oxopentyl)guanidine
CID 58774105
2-[(N'-methylcarbamimidoyl)amino]ethyl carbamate
CID 83203999
N-(2-hydroxyethyl)-5-[(N'-methylcarbamimidoyl)amino]pentanamide
CID 123137828
(2S)-2-[[7-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxoheptanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid
CID 167554470
[1-butoxy-5-[(N,N'-dimethylcarbamimidoyl)amino]-1-oxopentan-2-yl]azanium
CID 58636345
3-[(N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide
CID 115600936
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
2-methyl-1-(3-oxopentyl)guanidine
CID 142981589
N-methyl-3-[(N'-methylcarbamimidoyl)amino]propanamide
CID 62359742

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium?
The IUPAC name of [(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium (CID 138397877) is [(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium.
What is the SMILES notation for [(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium?
The canonical SMILES for [(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium is C/N=C(\N)NCCC[C@@H]([NH3+])C(=O)O.
What is the InChIKey of [(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium?
The InChIKey is NTNWOCRCBQPEKQ-RXMQYKEDSA-O. The full InChI is InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m1/s1.
What are the key properties of [(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium?
[(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium has a molecular weight of 189.24 g/mol, XLogP of -2.00, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-carboxy-4-[(N'-methylcarbamimidoyl)amino]butyl]azanium is sourced from PubChem (CID 138397877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).