(2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate

C11H21N3O5 — CID 7015684

IUPAC(2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate
SMILES[NH3+][C@@H](CCCCNC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
InChIKeyJPKNLFVGUZRHOB-YUMQZZPRSA-N
MW275.30 g/mol
LogP-5.23
Rot. Bonds10

About (2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate

(2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate (PubChem CID 7015684) has the molecular formula C11H21N3O5 and a molecular weight of 275.30 g/mol. Its IUPAC name is (2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate
PubChem CID7015684
Molecular FormulaC11H21N3O5
Molecular Weight275.30 g/mol
Exact Mass275.15
IUPAC Name(2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate
SMILES[NH3+][C@@H](CCCCNC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
InChIKeyJPKNLFVGUZRHOB-YUMQZZPRSA-N
XLogP-5.23
TPSA164.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-5.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate?
The IUPAC name of (2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate (CID 7015684) is (2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate.
What is the SMILES notation for (2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate?
The canonical SMILES for (2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate is [NH3+][C@@H](CCCCNC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate?
The InChIKey is JPKNLFVGUZRHOB-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate?
(2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate has a molecular weight of 275.30 g/mol, XLogP of -5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-6-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]hexanoate is sourced from PubChem (CID 7015684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).