(2S)-2-azaniumyl-6-(carbamoylamino)hexanoate

C7H15N3O3 — CID 6991977

IUPAC(2S)-2-azaniumyl-6-(carbamoylamino)hexanoate
SMILESNC(=O)NCCCC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
InChIKeyXIGSAGMEBXLVJJ-YFKPBYRVSA-N
MW189.21 g/mol
LogP-2.81
Rot. Bonds6

About (2S)-2-azaniumyl-6-(carbamoylamino)hexanoate

(2S)-2-azaniumyl-6-(carbamoylamino)hexanoate (PubChem CID 6991977) has the molecular formula C7H15N3O3 and a molecular weight of 189.21 g/mol. Its IUPAC name is (2S)-2-azaniumyl-6-(carbamoylamino)hexanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-6-(carbamoylamino)hexanoate
PubChem CID6991977
Molecular FormulaC7H15N3O3
Molecular Weight189.21 g/mol
Exact Mass189.11
IUPAC Name(2S)-2-azaniumyl-6-(carbamoylamino)hexanoate
SMILESNC(=O)NCCCC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
InChIKeyXIGSAGMEBXLVJJ-YFKPBYRVSA-N
XLogP-2.81
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-2.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2S)-2-azaniumyl-6-(carbamoylamino)hexanoate?
The IUPAC name of (2S)-2-azaniumyl-6-(carbamoylamino)hexanoate (CID 6991977) is (2S)-2-azaniumyl-6-(carbamoylamino)hexanoate.
What is the SMILES notation for (2S)-2-azaniumyl-6-(carbamoylamino)hexanoate?
The canonical SMILES for (2S)-2-azaniumyl-6-(carbamoylamino)hexanoate is NC(=O)NCCCC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-6-(carbamoylamino)hexanoate?
The InChIKey is XIGSAGMEBXLVJJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-6-(carbamoylamino)hexanoate?
(2S)-2-azaniumyl-6-(carbamoylamino)hexanoate has a molecular weight of 189.21 g/mol, XLogP of -2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-6-(carbamoylamino)hexanoate is sourced from PubChem (CID 6991977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).