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

C13H26N2O3 — CID 61158746

IUPACethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)[C@@H](N)CC(C)C)C(C)C
InChIInChI=1S/C13H26N2O3/c1-6-18-12(16)8-15(10(4)5)13(17)11(14)7-9(2)3/h9-11H,6-8,14H2,1-5H3/t11-/m0/s1
InChIKeyUWEATYTXCXGANS-NSHDSACASA-N
MW258.36 g/mol
LogP1.16
Rot. Bonds7

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

ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-propan-2-ylamino]acetate (PubChem CID 61158746) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-propan-2-ylamino]acetate
PubChem CID61158746
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nameethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)[C@@H](N)CC(C)C)C(C)C
InChIInChI=1S/C13H26N2O3/c1-6-18-12(16)8-15(10(4)5)13(17)11(14)7-9(2)3/h9-11H,6-8,14H2,1-5H3/t11-/m0/s1
InChIKeyUWEATYTXCXGANS-NSHDSACASA-N
XLogP1.16
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(3-amino-2-methylbutanoyl)-propan-2-ylamino]acetate
CID 113416241
(2S)-2-amino-N-(2-amino-2-oxoethyl)-4-methyl-N-propan-2-ylpentanamide
CID 61154043
ethyl 2-[[(2R)-2-amino-4-methylpentanoyl]-(2-methylpropyl)amino]acetate
CID 93371679
ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate
CID 61164395
3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid
CID 114897747
ethyl 2-[(3-amino-2-methylpropanoyl)-propan-2-ylamino]acetate
CID 62670368
ethyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-propan-2-ylamino]acetate
CID 61158556
ethyl 2-[(3-amino-2-methoxypropanoyl)-propan-2-ylamino]acetate
CID 106112261
2-amino-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylpentanamide
CID 43579455
ethyl 2-[(2-fluoroacetyl)-propan-2-ylamino]acetate
CID 170383647
ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate
CID 61021307
(2R)-2-amino-N-butan-2-yl-N-ethyl-4-methylpentanamide
CID 104902610

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-propan-2-ylamino]acetate (CID 61158746) is ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-propan-2-ylamino]acetate is CCOC(=O)CN(C(=O)[C@@H](N)CC(C)C)C(C)C.
What is the InChIKey of ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-propan-2-ylamino]acetate?
The InChIKey is UWEATYTXCXGANS-NSHDSACASA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-18-12(16)8-15(10(4)5)13(17)11(14)7-9(2)3/h9-11H,6-8,14H2,1-5H3/t11-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-propan-2-ylamino]acetate?
ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-propan-2-ylamino]acetate has a molecular weight of 258.36 g/mol, XLogP of 1.16, 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]-propan-2-ylamino]acetate is sourced from PubChem (CID 61158746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).