(2S)-6-amino-2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]hexanoic acid

C23H43N3O6 — CID 51349747

IUPAC(2S)-6-amino-2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)O
InChIInChI=1S/C23H43N3O6/c1-2-3-4-5-6-7-8-9-10-14-20(27)26-19(23(31)32)15-16-21(28)25-18(22(29)30)13-11-12-17-24/h18-19H,2-17,24H2,1H3,(H,25,28)(H,26,27)(H,29,30)(H,31,32)/t18-,19+/m0/s1
InChIKeyZBBLUCWHEGMDRO-RBUKOAKNSA-N
MW457.61 g/mol
LogP2.96
Rot. Bonds21

About (2S)-6-amino-2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]hexanoic acid (PubChem CID 51349747) has the molecular formula C23H43N3O6 and a molecular weight of 457.61 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]hexanoic acid
PubChem CID51349747
Molecular FormulaC23H43N3O6
Molecular Weight457.61 g/mol
Exact Mass457.32
IUPAC Name(2S)-6-amino-2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)O
InChIInChI=1S/C23H43N3O6/c1-2-3-4-5-6-7-8-9-10-14-20(27)26-19(23(31)32)15-16-21(28)25-18(22(29)30)13-11-12-17-24/h18-19H,2-17,24H2,1H3,(H,25,28)(H,26,27)(H,29,30)(H,31,32)/t18-,19+/m0/s1
InChIKeyZBBLUCWHEGMDRO-RBUKOAKNSA-N
XLogP2.96
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 52.96
H-Bond Donors ≤ 55
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)-6-amino-2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]hexanoic acid (CID 51349747) is (2S)-6-amino-2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]hexanoic acid is CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]hexanoic acid?
The InChIKey is ZBBLUCWHEGMDRO-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H43N3O6/c1-2-3-4-5-6-7-8-9-10-14-20(27)26-19(23(31)32)15-16-21(28)25-18(22(29)30)13-11-12-17-24/h18-19H,2-17,24H2,1H3,(H,25,28)(H,26,27)(H,29,30)(H,31,32)/t18-,19+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]hexanoic acid has a molecular weight of 457.61 g/mol, XLogP of 2.96, 21 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(4R)-4-carboxy-4-(dodecanoylamino)butanoyl]amino]hexanoic acid is sourced from PubChem (CID 51349747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).