(2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid

C22H44N2O3 — CID 89123917

IUPAC(2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid
SMILESCCCCCCCCCCCC(=O)N(C(C)CC)[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C22H44N2O3/c1-4-6-7-8-9-10-11-12-13-17-21(25)24(19(3)5-2)20(22(26)27)16-14-15-18-23/h19-20H,4-18,23H2,1-3H3,(H,26,27)/t19?,20-/m0/s1
InChIKeyMVUZIFWRXIJOPR-ANYOKISRSA-N
MW384.61 g/mol
LogP5.12
Rot. Bonds18

About (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid

(2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid (PubChem CID 89123917) has the molecular formula C22H44N2O3 and a molecular weight of 384.61 g/mol. Its IUPAC name is (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid
PubChem CID89123917
Molecular FormulaC22H44N2O3
Molecular Weight384.61 g/mol
Exact Mass384.34
IUPAC Name(2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid
SMILESCCCCCCCCCCCC(=O)N(C(C)CC)[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C22H44N2O3/c1-4-6-7-8-9-10-11-12-13-17-21(25)24(19(3)5-2)20(22(26)27)16-14-15-18-23/h19-20H,4-18,23H2,1-3H3,(H,26,27)/t19?,20-/m0/s1
InChIKeyMVUZIFWRXIJOPR-ANYOKISRSA-N
XLogP5.12
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 55.12
H-Bond Donors ≤ 52
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)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid (CID 89123917) is (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid is CCCCCCCCCCCC(=O)N(C(C)CC)[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid?
The InChIKey is MVUZIFWRXIJOPR-ANYOKISRSA-N. The full InChI is InChI=1S/C22H44N2O3/c1-4-6-7-8-9-10-11-12-13-17-21(25)24(19(3)5-2)20(22(26)27)16-14-15-18-23/h19-20H,4-18,23H2,1-3H3,(H,26,27)/t19?,20-/m0/s1.
What are the key properties of (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid?
(2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid has a molecular weight of 384.61 g/mol, XLogP of 5.12, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[butan-2-yl(dodecanoyl)amino]hexanoic acid is sourced from PubChem (CID 89123917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).