butyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate

C17H32N2O5 — CID 91698972

IUPACbutyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate
SMILESCCCCOC(=O)NCC(=O)NC(CC(C)C)C(=O)OCCCC
InChIInChI=1S/C17H32N2O5/c1-5-7-9-23-16(21)14(11-13(3)4)19-15(20)12-18-17(22)24-10-8-6-2/h13-14H,5-12H2,1-4H3,(H,18,22)(H,19,20)
InChIKeyLNISVTWEJOVABB-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.39
Rot. Bonds12

About butyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate

butyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate (PubChem CID 91698972) has the molecular formula C17H32N2O5 and a molecular weight of 344.45 g/mol. Its IUPAC name is butyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebutyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate
PubChem CID91698972
Molecular FormulaC17H32N2O5
Molecular Weight344.45 g/mol
Exact Mass344.23
IUPAC Namebutyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate
SMILESCCCCOC(=O)NCC(=O)NC(CC(C)C)C(=O)OCCCC
InChIInChI=1S/C17H32N2O5/c1-5-7-9-23-16(21)14(11-13(3)4)19-15(20)12-18-17(22)24-10-8-6-2/h13-14H,5-12H2,1-4H3,(H,18,22)(H,19,20)
InChIKeyLNISVTWEJOVABB-UHFFFAOYSA-N
XLogP2.39
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
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 butyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate?
The IUPAC name of butyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate (CID 91698972) is butyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for butyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate?
The canonical SMILES for butyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate is CCCCOC(=O)NCC(=O)NC(CC(C)C)C(=O)OCCCC.
What is the InChIKey of butyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate?
The InChIKey is LNISVTWEJOVABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O5/c1-5-7-9-23-16(21)14(11-13(3)4)19-15(20)12-18-17(22)24-10-8-6-2/h13-14H,5-12H2,1-4H3,(H,18,22)(H,19,20).
What are the key properties of butyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate?
butyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate has a molecular weight of 344.45 g/mol, XLogP of 2.39, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 91698972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).