ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate

C13H24N2O5 — CID 91709592

IUPACethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate
SMILESCCOC(=O)NC(C)C(=O)NC(C(=O)OCC)C(C)C
InChIInChI=1S/C13H24N2O5/c1-6-19-12(17)10(8(3)4)15-11(16)9(5)14-13(18)20-7-2/h8-10H,6-7H2,1-5H3,(H,14,18)(H,15,16)
InChIKeyNFJVVYQRIQENLM-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.82
Rot. Bonds7

About ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate

ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate (PubChem CID 91709592) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate
PubChem CID91709592
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Nameethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate
SMILESCCOC(=O)NC(C)C(=O)NC(C(=O)OCC)C(C)C
InChIInChI=1S/C13H24N2O5/c1-6-19-12(17)10(8(3)4)15-11(16)9(5)14-13(18)20-7-2/h8-10H,6-7H2,1-5H3,(H,14,18)(H,15,16)
InChIKeyNFJVVYQRIQENLM-UHFFFAOYSA-N
XLogP0.82
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-methylbutanoate
CID 175974322
ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 59090885
ethyl N-[(2R)-3-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029169
ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029166
ethyl N-(2-methyl-4-oxohexan-3-yl)carbamate
CID 90967587
propyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424364
ethyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 130166517
ethyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 15726645
ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate
CID 170194218
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
ethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate
CID 22895023

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate?
The IUPAC name of ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate (CID 91709592) is ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate is CCOC(=O)NC(C)C(=O)NC(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate?
The InChIKey is NFJVVYQRIQENLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-6-19-12(17)10(8(3)4)15-11(16)9(5)14-13(18)20-7-2/h8-10H,6-7H2,1-5H3,(H,14,18)(H,15,16).
What are the key properties of ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate?
ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate has a molecular weight of 288.34 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate is sourced from PubChem (CID 91709592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).