(2S)-2-amino-6-(propanoylamino)hexanoic acid

C9H18N2O3 — CID 6451345

IUPAC(2S)-2-amino-6-(propanoylamino)hexanoic acid
SMILESCCC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-2-8(12)11-6-4-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyPCANIHQHQYUJPY-ZETCQYMHSA-N
MW202.25 g/mol
LogP0.09
Rot. Bonds7

About (2S)-2-amino-6-(propanoylamino)hexanoic acid

(2S)-2-amino-6-(propanoylamino)hexanoic acid (PubChem CID 6451345) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2S)-2-amino-6-(propanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(propanoylamino)hexanoic acid
PubChem CID6451345
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name(2S)-2-amino-6-(propanoylamino)hexanoic acid
SMILESCCC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-2-8(12)11-6-4-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyPCANIHQHQYUJPY-ZETCQYMHSA-N
XLogP0.09
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.09
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-amino-6-(propanoylamino)hexanoic acid?
The IUPAC name of (2S)-2-amino-6-(propanoylamino)hexanoic acid (CID 6451345) is (2S)-2-amino-6-(propanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(propanoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-(propanoylamino)hexanoic acid is CCC(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(propanoylamino)hexanoic acid?
The InChIKey is PCANIHQHQYUJPY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-2-8(12)11-6-4-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-6-(propanoylamino)hexanoic acid?
(2S)-2-amino-6-(propanoylamino)hexanoic acid has a molecular weight of 202.25 g/mol, XLogP of 0.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(propanoylamino)hexanoic acid is sourced from PubChem (CID 6451345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).