2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid

C11H21NO4S — CID 14649807

IUPAC2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid
SMILESCCCSC[C@H](NC(C)C(=O)O)C(=O)OCC
InChIInChI=1S/C11H21NO4S/c1-4-6-17-7-9(11(15)16-5-2)12-8(3)10(13)14/h8-9,12H,4-7H2,1-3H3,(H,13,14)/t8?,9-/m0/s1
InChIKeyMKLOJGVJLAPECZ-GKAPJAKFSA-N
MW263.36 g/mol
LogP1.12
Rot. Bonds9

About 2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid

2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid (PubChem CID 14649807) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid
PubChem CID14649807
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid
SMILESCCCSC[C@H](NC(C)C(=O)O)C(=O)OCC
InChIInChI=1S/C11H21NO4S/c1-4-6-17-7-9(11(15)16-5-2)12-8(3)10(13)14/h8-9,12H,4-7H2,1-3H3,(H,13,14)/t8?,9-/m0/s1
InChIKeyMKLOJGVJLAPECZ-GKAPJAKFSA-N
XLogP1.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467
(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-[[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid
CID 88669784
(2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid
CID 56624994
(2S)-2-[[(2R)-3-[(2S,3S)-2-benzamido-3-methylpentyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 57064432
(2S)-2-[[3-(2,3-dihydro-1H-inden-2-ylsulfanyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 57020254
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate
CID 138376815
ethyl 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 66104100
ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 57220112
ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid?
The IUPAC name of 2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid (CID 14649807) is 2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid is CCCSC[C@H](NC(C)C(=O)O)C(=O)OCC.
What is the InChIKey of 2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid?
The InChIKey is MKLOJGVJLAPECZ-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-4-6-17-7-9(11(15)16-5-2)12-8(3)10(13)14/h8-9,12H,4-7H2,1-3H3,(H,13,14)/t8?,9-/m0/s1.
What are the key properties of 2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid?
2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid has a molecular weight of 263.36 g/mol, XLogP of 1.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-ethoxy-1-oxo-3-propylsulfanylpropan-2-yl]amino]propanoic acid is sourced from PubChem (CID 14649807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).