[(1S)-5-acetamido-1-carboxypentyl]azanium

C8H17N2O3+ — CID 78224807

IUPAC[(1S)-5-acetamido-1-carboxypentyl]azanium
SMILESCC(=O)NCCCC[C@H]([NH3+])C(=O)O
InChIInChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p+1/t7-/m0/s1
InChIKeyDTERQYGMUDWYAZ-ZETCQYMHSA-O
MW189.23 g/mol
LogP-1.01
Rot. Bonds6

About [(1S)-5-acetamido-1-carboxypentyl]azanium

[(1S)-5-acetamido-1-carboxypentyl]azanium (PubChem CID 78224807) has the molecular formula C8H17N2O3+ and a molecular weight of 189.23 g/mol. Its IUPAC name is [(1S)-5-acetamido-1-carboxypentyl]azanium.

Molecular Properties

Compound Name[(1S)-5-acetamido-1-carboxypentyl]azanium
PubChem CID78224807
Molecular FormulaC8H17N2O3+
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Name[(1S)-5-acetamido-1-carboxypentyl]azanium
SMILESCC(=O)NCCCC[C@H]([NH3+])C(=O)O
InChIInChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p+1/t7-/m0/s1
InChIKeyDTERQYGMUDWYAZ-ZETCQYMHSA-O
XLogP-1.01
TPSA94.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-5-acetamido-1-carboxypentyl]azanium?
The IUPAC name of [(1S)-5-acetamido-1-carboxypentyl]azanium (CID 78224807) is [(1S)-5-acetamido-1-carboxypentyl]azanium.
What is the SMILES notation for [(1S)-5-acetamido-1-carboxypentyl]azanium?
The canonical SMILES for [(1S)-5-acetamido-1-carboxypentyl]azanium is CC(=O)NCCCC[C@H]([NH3+])C(=O)O.
What is the InChIKey of [(1S)-5-acetamido-1-carboxypentyl]azanium?
The InChIKey is DTERQYGMUDWYAZ-ZETCQYMHSA-O. The full InChI is InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p+1/t7-/m0/s1.
What are the key properties of [(1S)-5-acetamido-1-carboxypentyl]azanium?
[(1S)-5-acetamido-1-carboxypentyl]azanium has a molecular weight of 189.23 g/mol, XLogP of -1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-acetamido-1-carboxypentyl]azanium is sourced from PubChem (CID 78224807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).