butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate

C15H28N2O4 — CID 559813

IUPACbutyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
SMILESCCCCOC(=O)C(C)NC(=O)C(CC(C)C)NC(C)=O
InChIInChI=1S/C15H28N2O4/c1-6-7-8-21-15(20)11(4)16-14(19)13(9-10(2)3)17-12(5)18/h10-11,13H,6-9H2,1-5H3,(H,16,19)(H,17,18)
InChIKeySLVLUSFLRXRQJT-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.39
Rot. Bonds9

About butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate

butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate (PubChem CID 559813) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate.

Molecular Properties

Compound Namebutyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
PubChem CID559813
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Namebutyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
SMILESCCCCOC(=O)C(C)NC(=O)C(CC(C)C)NC(C)=O
InChIInChI=1S/C15H28N2O4/c1-6-7-8-21-15(20)11(4)16-14(19)13(9-10(2)3)17-12(5)18/h10-11,13H,6-9H2,1-5H3,(H,16,19)(H,17,18)
InChIKeySLVLUSFLRXRQJT-UHFFFAOYSA-N
XLogP1.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(2-acetamido-4-methylpentanoyl)amino]-4-methylsulfanylbutanoate
CID 559811
methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963903
methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963905
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
butyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 590199
methyl (2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoate
CID 46867428
octadecyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 139812042
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 87526152
(2S)-2-acetamido-N-(1-hydroxyhexan-2-yl)-4-methylpentanamide
CID 18659589
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 70548380
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(decanoylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoate
CID 21122440

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate?
The IUPAC name of butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate (CID 559813) is butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate.
What is the SMILES notation for butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate?
The canonical SMILES for butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate is CCCCOC(=O)C(C)NC(=O)C(CC(C)C)NC(C)=O.
What is the InChIKey of butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate?
The InChIKey is SLVLUSFLRXRQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-6-7-8-21-15(20)11(4)16-14(19)13(9-10(2)3)17-12(5)18/h10-11,13H,6-9H2,1-5H3,(H,16,19)(H,17,18).
What are the key properties of butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate?
butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate has a molecular weight of 300.40 g/mol, XLogP of 1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate is sourced from PubChem (CID 559813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).