2-[cyclohexyl-[(2S)-1-oxopropan-2-yl]amino]acetic acid

C11H19NO3 — CID 22880790

IUPAC2-[cyclohexyl-[(2S)-1-oxopropan-2-yl]amino]acetic acid
SMILESC[C@@H](C=O)N(CC(=O)O)C1CCCCC1
InChIInChI=1S/C11H19NO3/c1-9(8-13)12(7-11(14)15)10-5-3-2-4-6-10/h8-10H,2-7H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyITCLODCAEFEOTH-VIFPVBQESA-N
MW213.28 g/mol
LogP1.29
Rot. Bonds5

About 2-[cyclohexyl-[(2S)-1-oxopropan-2-yl]amino]acetic acid

2-[cyclohexyl-[(2S)-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 22880790) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[cyclohexyl-[(2S)-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclohexyl-[(2S)-1-oxopropan-2-yl]amino]acetic acid
PubChem CID22880790
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-[cyclohexyl-[(2S)-1-oxopropan-2-yl]amino]acetic acid
SMILESC[C@@H](C=O)N(CC(=O)O)C1CCCCC1
InChIInChI=1S/C11H19NO3/c1-9(8-13)12(7-11(14)15)10-5-3-2-4-6-10/h8-10H,2-7H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyITCLODCAEFEOTH-VIFPVBQESA-N
XLogP1.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-[(2S)-1-oxopropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[cyclohexyl-[(2S)-1-oxopropan-2-yl]amino]acetic acid (CID 22880790) is 2-[cyclohexyl-[(2S)-1-oxopropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[cyclohexyl-[(2S)-1-oxopropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[cyclohexyl-[(2S)-1-oxopropan-2-yl]amino]acetic acid is C[C@@H](C=O)N(CC(=O)O)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl-[(2S)-1-oxopropan-2-yl]amino]acetic acid?
The InChIKey is ITCLODCAEFEOTH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO3/c1-9(8-13)12(7-11(14)15)10-5-3-2-4-6-10/h8-10H,2-7H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of 2-[cyclohexyl-[(2S)-1-oxopropan-2-yl]amino]acetic acid?
2-[cyclohexyl-[(2S)-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 213.28 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-[(2S)-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 22880790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).