ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate

C13H26N2O3 — CID 14082837

IUPACethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C
InChIInChI=1S/C13H26N2O3/c1-6-18-13(17)11(9(4)5)15-12(16)10(14)7-8(2)3/h8-11H,6-7,14H2,1-5H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyJNERZMVDXZFSEG-QWRGUYRKSA-N
MW258.36 g/mol
LogP1.06
Rot. Bonds7

About ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate

ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate (PubChem CID 14082837) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate
PubChem CID14082837
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nameethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C
InChIInChI=1S/C13H26N2O3/c1-6-18-13(17)11(9(4)5)15-12(16)10(14)7-8(2)3/h8-11H,6-7,14H2,1-5H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyJNERZMVDXZFSEG-QWRGUYRKSA-N
XLogP1.06
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate (CID 14082837) is ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate is CCOC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate?
The InChIKey is JNERZMVDXZFSEG-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-18-13(17)11(9(4)5)15-12(16)10(14)7-8(2)3/h8-11H,6-7,14H2,1-5H3,(H,15,16)/t10-,11-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate?
ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate has a molecular weight of 258.36 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 14082837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).