(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]propanoic acid

C11H21NO4 — CID 14036482

IUPAC(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]propanoic acid
SMILESCCOC(=O)C(CC(C)C)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-5-16-11(15)9(6-7(2)3)12-8(4)10(13)14/h7-9,12H,5-6H2,1-4H3,(H,13,14)/t8-,9?/m0/s1
InChIKeyMMTJCPVJGVVTPA-IENPIDJESA-N
MW231.29 g/mol
LogP1.03
Rot. Bonds7

About (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]propanoic acid

(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]propanoic acid (PubChem CID 14036482) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]propanoic acid
PubChem CID14036482
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]propanoic acid
SMILESCCOC(=O)C(CC(C)C)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-5-16-11(15)9(6-7(2)3)12-8(4)10(13)14/h7-9,12H,5-6H2,1-4H3,(H,13,14)/t8-,9?/m0/s1
InChIKeyMMTJCPVJGVVTPA-IENPIDJESA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-Methylleucine
CID 2777993
(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid
CID 10015159
N-Methylleucine, D-
CID 6951123
N-(ethoxycarbonyl)-L-leucine
CID 10631973
N-Methyl-dl-leucine
CID 567743
Ethyl 2-acetamido-4-methylpentanoate
CID 322674
2-[(Methoxycarbonyl)amino]-4-methylpentanoic acid
CID 13821105
N-Carbomethoxy-L-leucine
CID 13821106
(2S)-4-methyl-2-{[(propan-2-yloxy)carbonyl]amino}pentanoic acid
CID 78976710
Methyl 4-methyl-2-(methylamino)pentanoate hydrochloride
CID 85609281
3-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]propanoic acid
CID 168280405
Methyl (2S)-hydroxy-3-methylbutanoyl-L-leucinate
CID 170990495

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]propanoic acid (CID 14036482) is (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]propanoic acid is CCOC(=O)C(CC(C)C)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]propanoic acid?
The InChIKey is MMTJCPVJGVVTPA-IENPIDJESA-N. The full InChI is InChI=1S/C11H21NO4/c1-5-16-11(15)9(6-7(2)3)12-8(4)10(13)14/h7-9,12H,5-6H2,1-4H3,(H,13,14)/t8-,9?/m0/s1.
What are the key properties of (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]propanoic acid?
(2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]propanoic acid has a molecular weight of 231.29 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]propanoic acid is sourced from PubChem (CID 14036482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).