(2S,3S)-2-[acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid

C12H22FNO4 — CID 154682425

IUPAC(2S,3S)-2-[acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N(CCOCCF)C(C)=O
InChIInChI=1S/C12H22FNO4/c1-4-9(2)11(12(16)17)14(10(3)15)6-8-18-7-5-13/h9,11H,4-8H2,1-3H3,(H,16,17)/t9-,11-/m0/s1
InChIKeyMADPMZGGOUHKJU-ONGXEEELSA-N
MW263.31 g/mol
LogP1.32
Rot. Bonds9

About (2S,3S)-2-[acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid (PubChem CID 154682425) has the molecular formula C12H22FNO4 and a molecular weight of 263.31 g/mol. Its IUPAC name is (2S,3S)-2-[acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid
PubChem CID154682425
Molecular FormulaC12H22FNO4
Molecular Weight263.31 g/mol
Exact Mass263.15
IUPAC Name(2S,3S)-2-[acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N(CCOCCF)C(C)=O
InChIInChI=1S/C12H22FNO4/c1-4-9(2)11(12(16)17)14(10(3)15)6-8-18-7-5-13/h9,11H,4-8H2,1-3H3,(H,16,17)/t9-,11-/m0/s1
InChIKeyMADPMZGGOUHKJU-ONGXEEELSA-N
XLogP1.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid (CID 154682425) is (2S,3S)-2-[acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@@H](C(=O)O)N(CCOCCF)C(C)=O.
What is the InChIKey of (2S,3S)-2-[acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid?
The InChIKey is MADPMZGGOUHKJU-ONGXEEELSA-N. The full InChI is InChI=1S/C12H22FNO4/c1-4-9(2)11(12(16)17)14(10(3)15)6-8-18-7-5-13/h9,11H,4-8H2,1-3H3,(H,16,17)/t9-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid has a molecular weight of 263.31 g/mol, XLogP of 1.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 154682425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).