butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate

C18H34N2O4 — CID 22214822

IUPACbutyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCCCCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C18H34N2O4/c1-7-8-9-24-18(23)16(11-13(4)5)20-17(22)15(10-12(2)3)19-14(6)21/h12-13,15-16H,7-11H2,1-6H3,(H,19,21)(H,20,22)/t15-,16-/m0/s1
InChIKeyXXVNMZAXMRIAPY-HOTGVXAUSA-N
MW342.48 g/mol
LogP2.41
Rot. Bonds11

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

butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate (PubChem CID 22214822) has the molecular formula C18H34N2O4 and a molecular weight of 342.48 g/mol. Its IUPAC name is butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate
PubChem CID22214822
Molecular FormulaC18H34N2O4
Molecular Weight342.48 g/mol
Exact Mass342.25
IUPAC Namebutyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCCCCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C18H34N2O4/c1-7-8-9-24-18(23)16(11-13(4)5)20-17(22)15(10-12(2)3)19-14(6)21/h12-13,15-16H,7-11H2,1-6H3,(H,19,21)(H,20,22)/t15-,16-/m0/s1
InChIKeyXXVNMZAXMRIAPY-HOTGVXAUSA-N
XLogP2.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.41
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

Ro 314724
CID 5487313
(2S)-2-[(2-azaniumylacetyl)amino]-4-methylpentanoate
CID 1548899
Leucyl-leucine-methyl ester
CID 7016877
LL dipeptide zwitterion
CID 6992072
Alanylleucine zwitterion
CID 6992128
5-HT-moduline
CID 7048566
(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]propanoate
CID 6992295
2-[(2-Azaniumyl-3-methylpentanoyl)amino]-3-methylpentanoate
CID 23274590
Trileucine
CID 82546
methyl N-[(4-methylcyclohexyl)carbonyl]isoleucylvalinate
CID 3242508
ethyl N-[(4-methylcyclohexyl)carbonyl]isoleucylglycinate
CID 3245408
NCGC00386076-01_C19H33N3O5_2,8-Diisobutyl-5-methyl-1-oxa-4,7,10-triazacyclotetradecane-3,6,9,14-tetrone
CID 45359193

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate?
The IUPAC name of butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate (CID 22214822) is butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate is CCCCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate?
The InChIKey is XXVNMZAXMRIAPY-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H34N2O4/c1-7-8-9-24-18(23)16(11-13(4)5)20-17(22)15(10-12(2)3)19-14(6)21/h12-13,15-16H,7-11H2,1-6H3,(H,19,21)(H,20,22)/t15-,16-/m0/s1.
What are the key properties of butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate?
butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate has a molecular weight of 342.48 g/mol, XLogP of 2.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 22214822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).