(2S)-2-[[(2S)-1-ethylperoxypentan-2-yl]amino]propanoic acid

C10H21NO4 — CID 89197415

IUPAC(2S)-2-[[(2S)-1-ethylperoxypentan-2-yl]amino]propanoic acid
SMILESCCC[C@@H](COOCC)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H21NO4/c1-4-6-9(7-15-14-5-2)11-8(3)10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13)/t8-,9-/m0/s1
InChIKeyWLSIKNNUOQYFSZ-IUCAKERBSA-N
MW219.28 g/mol
LogP1.19
Rot. Bonds9

About (2S)-2-[[(2S)-1-ethylperoxypentan-2-yl]amino]propanoic acid

(2S)-2-[[(2S)-1-ethylperoxypentan-2-yl]amino]propanoic acid (PubChem CID 89197415) has the molecular formula C10H21NO4 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-ethylperoxypentan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-ethylperoxypentan-2-yl]amino]propanoic acid
PubChem CID89197415
Molecular FormulaC10H21NO4
Molecular Weight219.28 g/mol
Exact Mass219.15
IUPAC Name(2S)-2-[[(2S)-1-ethylperoxypentan-2-yl]amino]propanoic acid
SMILESCCC[C@@H](COOCC)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H21NO4/c1-4-6-9(7-15-14-5-2)11-8(3)10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13)/t8-,9-/m0/s1
InChIKeyWLSIKNNUOQYFSZ-IUCAKERBSA-N
XLogP1.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid
CID 41092480
2-[(1-ethoxy-1-oxopentan-2-yl)amino]propanoic acid
CID 13258848
2-(1-phenylpentan-2-ylamino)propanoic acid
CID 122035581
2-(1-fluorobutylamino)propanoic acid
CID 87722043
(2S)-2-(1,3-dihydroxypropan-2-ylamino)propanoic acid
CID 139900903
(2S)-2-(3-methyldecan-4-ylamino)propanoic acid
CID 158660459
2-(1-carboxyethylamino)-3-methylpentanoic acid
CID 155253575
2-(1-ethoxypropan-2-yl)pentanoic acid
CID 172824174
(2S)-2-[(1-amino-1-oxopentan-2-yl)amino]propanoic acid
CID 56997535
2-[[1-oxo-1-(pentan-2-ylamino)propan-2-yl]amino]propanoic acid
CID 43467311
(2S)-2-[[(1S)-1-carboxyethyl]amino]propanoic acid
CID 10953819
(2R)-2-[[(2S)-butan-2-yl]amino]propanoic acid
CID 93054816

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-ethylperoxypentan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-ethylperoxypentan-2-yl]amino]propanoic acid (CID 89197415) is (2S)-2-[[(2S)-1-ethylperoxypentan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-ethylperoxypentan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-ethylperoxypentan-2-yl]amino]propanoic acid is CCC[C@@H](COOCC)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-ethylperoxypentan-2-yl]amino]propanoic acid?
The InChIKey is WLSIKNNUOQYFSZ-IUCAKERBSA-N. The full InChI is InChI=1S/C10H21NO4/c1-4-6-9(7-15-14-5-2)11-8(3)10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-ethylperoxypentan-2-yl]amino]propanoic acid?
(2S)-2-[[(2S)-1-ethylperoxypentan-2-yl]amino]propanoic acid has a molecular weight of 219.28 g/mol, XLogP of 1.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-ethylperoxypentan-2-yl]amino]propanoic acid is sourced from PubChem (CID 89197415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).