hexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate

C25H51N3O3 — CID 11949307

IUPAChexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CN
InChIInChI=1S/C25H51N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-25(30)23(19-21(2)3)28-24(29)22(27)20-26/h21-23H,4-20,26-27H2,1-3H3,(H,28,29)/t22-,23-/m0/s1
InChIKeyLIGCAZAMAUXTOZ-GOTSBHOMSA-N
MW441.70 g/mol
LogP4.83
Rot. Bonds21

About hexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate

hexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate (PubChem CID 11949307) has the molecular formula C25H51N3O3 and a molecular weight of 441.70 g/mol. Its IUPAC name is hexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namehexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate
PubChem CID11949307
Molecular FormulaC25H51N3O3
Molecular Weight441.70 g/mol
Exact Mass441.39
IUPAC Namehexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CN
InChIInChI=1S/C25H51N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-25(30)23(19-21(2)3)28-24(29)22(27)20-26/h21-23H,4-20,26-27H2,1-3H3,(H,28,29)/t22-,23-/m0/s1
InChIKeyLIGCAZAMAUXTOZ-GOTSBHOMSA-N
XLogP4.83
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.70
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze hexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate?
The IUPAC name of hexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate (CID 11949307) is hexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for hexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for hexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate is CCCCCCCCCCCCCCCCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CN.
What is the InChIKey of hexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate?
The InChIKey is LIGCAZAMAUXTOZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H51N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-25(30)23(19-21(2)3)28-24(29)22(27)20-26/h21-23H,4-20,26-27H2,1-3H3,(H,28,29)/t22-,23-/m0/s1.
What are the key properties of hexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate?
hexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate has a molecular weight of 441.70 g/mol, XLogP of 4.83, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 11949307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).