ethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate

C13H25NO4 — CID 155570536

IUPACethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(CC)C(=O)OCC
InChIInChI=1S/C13H25NO4/c1-6-14(13(16)18-8-3)11(9-10(4)5)12(15)17-7-2/h10-11H,6-9H2,1-5H3/t11-/m0/s1
InChIKeyUIWNVPMHPQFXCY-NSHDSACASA-N
MW259.35 g/mol
LogP2.44
Rot. Bonds7

About ethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate

ethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate (PubChem CID 155570536) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate
PubChem CID155570536
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nameethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(CC)C(=O)OCC
InChIInChI=1S/C13H25NO4/c1-6-14(13(16)18-8-3)11(9-10(4)5)12(15)17-7-2/h10-11H,6-9H2,1-5H3/t11-/m0/s1
InChIKeyUIWNVPMHPQFXCY-NSHDSACASA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-ethyl-N-propan-2-ylcarbamate
CID 61216466
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
methyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methylpentanoate
CID 46930137
2-[ethoxycarbonyl(2-methylpropyl)amino]butanoic acid
CID 134524402
ethyl (2S)-2-formamido-4-methylpentanoate
CID 54441995
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium
CID 6994014
ethyl 2-[ethyl(propan-2-yl)amino]butanoate
CID 64663080
ethyl 3-[ethoxycarbonyl(ethyl)amino]-4,4-dimethylpentanoate
CID 134521270
ethyl (2S)-2-(aminomethyl)-4-methylpentanoate
CID 94397761
ethyl 2-(aminomethyl)-4-methylpentanoate
CID 16641205
ethyl 2-(2-methylpropylamino)pentanoate
CID 61001695

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate (CID 155570536) is ethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)N(CC)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate?
The InChIKey is UIWNVPMHPQFXCY-NSHDSACASA-N. The full InChI is InChI=1S/C13H25NO4/c1-6-14(13(16)18-8-3)11(9-10(4)5)12(15)17-7-2/h10-11H,6-9H2,1-5H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate?
ethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate has a molecular weight of 259.35 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[ethoxycarbonyl(ethyl)amino]-4-methylpentanoate is sourced from PubChem (CID 155570536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).