ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate

C13H24N2O3 — CID 61164395

IUPACethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate
SMILESCCOC(=O)CN(C(=O)[C@@H](N)CC(C)C)C1CC1
InChIInChI=1S/C13H24N2O3/c1-4-18-12(16)8-15(10-5-6-10)13(17)11(14)7-9(2)3/h9-11H,4-8,14H2,1-3H3/t11-/m0/s1
InChIKeyXMLHVMAUXYPGQV-NSHDSACASA-N
MW256.35 g/mol
LogP0.91
Rot. Bonds7

About ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate

ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate (PubChem CID 61164395) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate
PubChem CID61164395
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nameethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate
SMILESCCOC(=O)CN(C(=O)[C@@H](N)CC(C)C)C1CC1
InChIInChI=1S/C13H24N2O3/c1-4-18-12(16)8-15(10-5-6-10)13(17)11(14)7-9(2)3/h9-11H,4-8,14H2,1-3H3/t11-/m0/s1
InChIKeyXMLHVMAUXYPGQV-NSHDSACASA-N
XLogP0.91
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate (CID 61164395) is ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate is CCOC(=O)CN(C(=O)[C@@H](N)CC(C)C)C1CC1.
What is the InChIKey of ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate?
The InChIKey is XMLHVMAUXYPGQV-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-18-12(16)8-15(10-5-6-10)13(17)11(14)7-9(2)3/h9-11H,4-8,14H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate?
ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate has a molecular weight of 256.35 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate is sourced from PubChem (CID 61164395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).