(3S)-3-[(1S)-1-aminoethyl]nonanedioic acid

C11H21NO4 — CID 5497016

IUPAC(3S)-3-[(1S)-1-aminoethyl]nonanedioic acid
SMILESC[C@H](N)C(CCCCCC(=O)O)CC(=O)O
InChIInChI=1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9?/m0/s1
InChIKeyNHQUUILSXUJSSP-IENPIDJESA-N
MW231.29 g/mol
LogP1.46
Rot. Bonds9

About (3S)-3-[(1S)-1-aminoethyl]nonanedioic acid

(3S)-3-[(1S)-1-aminoethyl]nonanedioic acid (PubChem CID 5497016) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-aminoethyl]nonanedioic acid.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-aminoethyl]nonanedioic acid
PubChem CID5497016
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(3S)-3-[(1S)-1-aminoethyl]nonanedioic acid
SMILESC[C@H](N)C(CCCCCC(=O)O)CC(=O)O
InChIInChI=1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9?/m0/s1
InChIKeyNHQUUILSXUJSSP-IENPIDJESA-N
XLogP1.46
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.46
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 (3S)-3-[(1S)-1-aminoethyl]nonanedioic acid?
The IUPAC name of (3S)-3-[(1S)-1-aminoethyl]nonanedioic acid (CID 5497016) is (3S)-3-[(1S)-1-aminoethyl]nonanedioic acid.
What is the SMILES notation for (3S)-3-[(1S)-1-aminoethyl]nonanedioic acid?
The canonical SMILES for (3S)-3-[(1S)-1-aminoethyl]nonanedioic acid is C[C@H](N)C(CCCCCC(=O)O)CC(=O)O.
What is the InChIKey of (3S)-3-[(1S)-1-aminoethyl]nonanedioic acid?
The InChIKey is NHQUUILSXUJSSP-IENPIDJESA-N. The full InChI is InChI=1S/C11H21NO4/c1-8(12)9(7-11(15)16)5-3-2-4-6-10(13)14/h8-9H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-,9?/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-aminoethyl]nonanedioic acid?
(3S)-3-[(1S)-1-aminoethyl]nonanedioic acid has a molecular weight of 231.29 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-aminoethyl]nonanedioic acid is sourced from PubChem (CID 5497016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).