(2S)-2-[[(1S)-1-acetyloxyethoxy]carbonylamino]-3-cyclopentyl-2-methylpropanoic acid

C14H23NO6 — CID 67172552

IUPAC(2S)-2-[[(1S)-1-acetyloxyethoxy]carbonylamino]-3-cyclopentyl-2-methylpropanoic acid
SMILESCC(=O)OC(C)OC(=O)N[C@@](C)(CC1CCCC1)C(=O)O
InChIInChI=1S/C14H23NO6/c1-9(16)20-10(2)21-13(19)15-14(3,12(17)18)8-11-6-4-5-7-11/h10-11H,4-8H2,1-3H3,(H,15,19)(H,17,18)/t10?,14-/m0/s1
InChIKeyTYRMFRJCBJDBTM-SBNLOKMTSA-N
MW301.34 g/mol
LogP2.05
Rot. Bonds6

About (2S)-2-[[(1S)-1-acetyloxyethoxy]carbonylamino]-3-cyclopentyl-2-methylpropanoic acid

(2S)-2-[[(1S)-1-acetyloxyethoxy]carbonylamino]-3-cyclopentyl-2-methylpropanoic acid (PubChem CID 67172552) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-acetyloxyethoxy]carbonylamino]-3-cyclopentyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-acetyloxyethoxy]carbonylamino]-3-cyclopentyl-2-methylpropanoic acid
PubChem CID67172552
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name(2S)-2-[[(1S)-1-acetyloxyethoxy]carbonylamino]-3-cyclopentyl-2-methylpropanoic acid
SMILESCC(=O)OC(C)OC(=O)N[C@@](C)(CC1CCCC1)C(=O)O
InChIInChI=1S/C14H23NO6/c1-9(16)20-10(2)21-13(19)15-14(3,12(17)18)8-11-6-4-5-7-11/h10-11H,4-8H2,1-3H3,(H,15,19)(H,17,18)/t10?,14-/m0/s1
InChIKeyTYRMFRJCBJDBTM-SBNLOKMTSA-N
XLogP2.05
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-acetyloxyethoxy]carbonylamino]-3-cyclopentyl-2-methylpropanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-acetyloxyethoxy]carbonylamino]-3-cyclopentyl-2-methylpropanoic acid (CID 67172552) is (2S)-2-[[(1S)-1-acetyloxyethoxy]carbonylamino]-3-cyclopentyl-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-acetyloxyethoxy]carbonylamino]-3-cyclopentyl-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-acetyloxyethoxy]carbonylamino]-3-cyclopentyl-2-methylpropanoic acid is CC(=O)OC(C)OC(=O)N[C@@](C)(CC1CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-acetyloxyethoxy]carbonylamino]-3-cyclopentyl-2-methylpropanoic acid?
The InChIKey is TYRMFRJCBJDBTM-SBNLOKMTSA-N. The full InChI is InChI=1S/C14H23NO6/c1-9(16)20-10(2)21-13(19)15-14(3,12(17)18)8-11-6-4-5-7-11/h10-11H,4-8H2,1-3H3,(H,15,19)(H,17,18)/t10?,14-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-acetyloxyethoxy]carbonylamino]-3-cyclopentyl-2-methylpropanoic acid?
(2S)-2-[[(1S)-1-acetyloxyethoxy]carbonylamino]-3-cyclopentyl-2-methylpropanoic acid has a molecular weight of 301.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-acetyloxyethoxy]carbonylamino]-3-cyclopentyl-2-methylpropanoic acid is sourced from PubChem (CID 67172552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).