2-[(4S)-4-amino-5-oxo-5-(3-oxoaziridin-2-yl)pentyl]guanidine

C8H15N5O2 — CID 139333846

IUPAC2-[(4S)-4-amino-5-oxo-5-(3-oxoaziridin-2-yl)pentyl]guanidine
SMILESNC(N)=NCCC[C@H](N)C(=O)C1NC1=O
InChIInChI=1S/C8H15N5O2/c9-4(2-1-3-12-8(10)11)6(14)5-7(15)13-5/h4-5H,1-3,9H2,(H,13,15)(H4,10,11,12)/t4-,5?/m0/s1
InChIKeyAFXUKNSQLRGUOV-ROLXFIACSA-N
MW213.24 g/mol
LogP-2.57
Rot. Bonds6

About 2-[(4S)-4-amino-5-oxo-5-(3-oxoaziridin-2-yl)pentyl]guanidine

2-[(4S)-4-amino-5-oxo-5-(3-oxoaziridin-2-yl)pentyl]guanidine (PubChem CID 139333846) has the molecular formula C8H15N5O2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-[(4S)-4-amino-5-oxo-5-(3-oxoaziridin-2-yl)pentyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-4-amino-5-oxo-5-(3-oxoaziridin-2-yl)pentyl]guanidine
PubChem CID139333846
Molecular FormulaC8H15N5O2
Molecular Weight213.24 g/mol
Exact Mass213.12
IUPAC Name2-[(4S)-4-amino-5-oxo-5-(3-oxoaziridin-2-yl)pentyl]guanidine
SMILESNC(N)=NCCC[C@H](N)C(=O)C1NC1=O
InChIInChI=1S/C8H15N5O2/c9-4(2-1-3-12-8(10)11)6(14)5-7(15)13-5/h4-5H,1-3,9H2,(H,13,15)(H4,10,11,12)/t4-,5?/m0/s1
InChIKeyAFXUKNSQLRGUOV-ROLXFIACSA-N
XLogP-2.57
TPSA146.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-2.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-amino-5-[5-[(2S)-2,5-diamino-5-oxopentanoyl]-3,6-dioxopiperazin-2-yl]-5-oxopentanamide
CID 66840253
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl fluoride
CID 54568309
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl bromide
CID 148549372
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoate);cobalt(2+)
CID 87871094
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-amino-5-oxo-5-(3-oxoaziridin-2-yl)pentyl]guanidine?
The IUPAC name of 2-[(4S)-4-amino-5-oxo-5-(3-oxoaziridin-2-yl)pentyl]guanidine (CID 139333846) is 2-[(4S)-4-amino-5-oxo-5-(3-oxoaziridin-2-yl)pentyl]guanidine.
What is the SMILES notation for 2-[(4S)-4-amino-5-oxo-5-(3-oxoaziridin-2-yl)pentyl]guanidine?
The canonical SMILES for 2-[(4S)-4-amino-5-oxo-5-(3-oxoaziridin-2-yl)pentyl]guanidine is NC(N)=NCCC[C@H](N)C(=O)C1NC1=O.
What is the InChIKey of 2-[(4S)-4-amino-5-oxo-5-(3-oxoaziridin-2-yl)pentyl]guanidine?
The InChIKey is AFXUKNSQLRGUOV-ROLXFIACSA-N. The full InChI is InChI=1S/C8H15N5O2/c9-4(2-1-3-12-8(10)11)6(14)5-7(15)13-5/h4-5H,1-3,9H2,(H,13,15)(H4,10,11,12)/t4-,5?/m0/s1.
What are the key properties of 2-[(4S)-4-amino-5-oxo-5-(3-oxoaziridin-2-yl)pentyl]guanidine?
2-[(4S)-4-amino-5-oxo-5-(3-oxoaziridin-2-yl)pentyl]guanidine has a molecular weight of 213.24 g/mol, XLogP of -2.57, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-amino-5-oxo-5-(3-oxoaziridin-2-yl)pentyl]guanidine is sourced from PubChem (CID 139333846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).