2-[(4S)-4-amino-5-oxopentyl]guanidine;1-piperidin-1-ylpropan-2-one

C14H29N5O2 — CID 54479657

IUPAC2-[(4S)-4-amino-5-oxopentyl]guanidine;1-piperidin-1-ylpropan-2-one
SMILESCC(=O)CN1CCCCC1.NC(N)=NCCC[C@H](N)C=O
InChIInChI=1S/C8H15NO.C6H14N4O/c1-8(10)7-9-5-3-2-4-6-9;7-5(4-11)2-1-3-10-6(8)9/h2-7H2,1H3;4-5H,1-3,7H2,(H4,8,9,10)/t;5-/m.0/s1
InChIKeyXOCNTLQCRHUYKE-ZSCHJXSPSA-N
MW299.42 g/mol
LogP-0.37
Rot. Bonds7

About 2-[(4S)-4-amino-5-oxopentyl]guanidine;1-piperidin-1-ylpropan-2-one

2-[(4S)-4-amino-5-oxopentyl]guanidine;1-piperidin-1-ylpropan-2-one (PubChem CID 54479657) has the molecular formula C14H29N5O2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-[(4S)-4-amino-5-oxopentyl]guanidine;1-piperidin-1-ylpropan-2-one.

Molecular Properties

Compound Name2-[(4S)-4-amino-5-oxopentyl]guanidine;1-piperidin-1-ylpropan-2-one
PubChem CID54479657
Molecular FormulaC14H29N5O2
Molecular Weight299.42 g/mol
Exact Mass299.23
IUPAC Name2-[(4S)-4-amino-5-oxopentyl]guanidine;1-piperidin-1-ylpropan-2-one
SMILESCC(=O)CN1CCCCC1.NC(N)=NCCC[C@H](N)C=O
InChIInChI=1S/C8H15NO.C6H14N4O/c1-8(10)7-9-5-3-2-4-6-9;7-5(4-11)2-1-3-10-6(8)9/h2-7H2,1H3;4-5H,1-3,7H2,(H4,8,9,10)/t;5-/m.0/s1
InChIKeyXOCNTLQCRHUYKE-ZSCHJXSPSA-N
XLogP-0.37
TPSA127.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-[(4S)-4-amino-5-oxopentyl]guanidine;hydride
CID 175474256
2-[(5S)-5-amino-6-oxohexyl]guanidine
CID 22853450
(2R)-2-amino-3-methylbutanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;methane
CID 159342046
ethane;1-piperidin-1-ylpropan-2-one
CID 90726504
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630
2-[(4S)-4-amino-5-deuterio-5-oxopentyl]guanidine
CID 141342026
2-amino-5-(diaminomethylideneamino)pentanoic acid;formamide
CID 174953444
acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 175503093
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate
CID 87670814
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-amino-5-oxopentyl]guanidine;1-piperidin-1-ylpropan-2-one?
The IUPAC name of 2-[(4S)-4-amino-5-oxopentyl]guanidine;1-piperidin-1-ylpropan-2-one (CID 54479657) is 2-[(4S)-4-amino-5-oxopentyl]guanidine;1-piperidin-1-ylpropan-2-one.
What is the SMILES notation for 2-[(4S)-4-amino-5-oxopentyl]guanidine;1-piperidin-1-ylpropan-2-one?
The canonical SMILES for 2-[(4S)-4-amino-5-oxopentyl]guanidine;1-piperidin-1-ylpropan-2-one is CC(=O)CN1CCCCC1.NC(N)=NCCC[C@H](N)C=O.
What is the InChIKey of 2-[(4S)-4-amino-5-oxopentyl]guanidine;1-piperidin-1-ylpropan-2-one?
The InChIKey is XOCNTLQCRHUYKE-ZSCHJXSPSA-N. The full InChI is InChI=1S/C8H15NO.C6H14N4O/c1-8(10)7-9-5-3-2-4-6-9;7-5(4-11)2-1-3-10-6(8)9/h2-7H2,1H3;4-5H,1-3,7H2,(H4,8,9,10)/t;5-/m.0/s1.
What are the key properties of 2-[(4S)-4-amino-5-oxopentyl]guanidine;1-piperidin-1-ylpropan-2-one?
2-[(4S)-4-amino-5-oxopentyl]guanidine;1-piperidin-1-ylpropan-2-one has a molecular weight of 299.42 g/mol, XLogP of -0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-amino-5-oxopentyl]guanidine;1-piperidin-1-ylpropan-2-one is sourced from PubChem (CID 54479657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).