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

C15H28N2O4 — CID 14237508

IUPACmethyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C15H28N2O4/c1-9(2)7-12(16-11(5)18)14(19)17-13(8-10(3)4)15(20)21-6/h9-10,12-13H,7-8H2,1-6H3,(H,16,18)(H,17,19)/t12-,13-/m0/s1
InChIKeyPCUZEJRWQDXVDA-STQMWFEESA-N
MW300.40 g/mol
LogP1.24
Rot. Bonds8

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

methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate (PubChem CID 14237508) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate
PubChem CID14237508
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Namemethyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C15H28N2O4/c1-9(2)7-12(16-11(5)18)14(19)17-13(8-10(3)4)15(20)21-6/h9-10,12-13H,7-8H2,1-6H3,(H,16,18)(H,17,19)/t12-,13-/m0/s1
InChIKeyPCUZEJRWQDXVDA-STQMWFEESA-N
XLogP1.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Glycyl-L-leucine
CID 92843
L-Leucyl-L-alanine
CID 81721
L-leucyl-L-leucine
CID 76807
L-Alanyl-L-leucine
CID 96801
Ala-Ile
CID 7408079
(2S)-2-[(2-azaniumylacetyl)amino]-4-methylpentanoate
CID 1548899
Glycylisoleucine
CID 259613
IV
CID 435949
Ile-Leu
CID 7019083
Leu-Gly
CID 97364
glycyl-L-isoleucine
CID 88079
Leucylvaline
CID 352038

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate (CID 14237508) is methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate?
The InChIKey is PCUZEJRWQDXVDA-STQMWFEESA-N. The full InChI is InChI=1S/C15H28N2O4/c1-9(2)7-12(16-11(5)18)14(19)17-13(8-10(3)4)15(20)21-6/h9-10,12-13H,7-8H2,1-6H3,(H,16,18)(H,17,19)/t12-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate has a molecular weight of 300.40 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 14237508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).