2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid

C16H27N3O5 — CID 70316081

IUPAC2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid
SMILESCCCC(N)C(=O)C(=O)NCC(=O)NC(C(=O)O)C1CCCCC1
InChIInChI=1S/C16H27N3O5/c1-2-6-11(17)14(21)15(22)18-9-12(20)19-13(16(23)24)10-7-4-3-5-8-10/h10-11,13H,2-9,17H2,1H3,(H,18,22)(H,19,20)(H,23,24)
InChIKeyVTGOPGTVSNXZCX-UHFFFAOYSA-N
MW341.41 g/mol
LogP-0.05
Rot. Bonds9

About 2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid

2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid (PubChem CID 70316081) has the molecular formula C16H27N3O5 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid
PubChem CID70316081
Molecular FormulaC16H27N3O5
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC Name2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid
SMILESCCCC(N)C(=O)C(=O)NCC(=O)NC(C(=O)O)C1CCCCC1
InChIInChI=1S/C16H27N3O5/c1-2-6-11(17)14(21)15(22)18-9-12(20)19-13(16(23)24)10-7-4-3-5-8-10/h10-11,13H,2-9,17H2,1H3,(H,18,22)(H,19,20)(H,23,24)
InChIKeyVTGOPGTVSNXZCX-UHFFFAOYSA-N
XLogP-0.05
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid?
The IUPAC name of 2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid (CID 70316081) is 2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid.
What is the SMILES notation for 2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid?
The canonical SMILES for 2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid is CCCC(N)C(=O)C(=O)NCC(=O)NC(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid?
The InChIKey is VTGOPGTVSNXZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O5/c1-2-6-11(17)14(21)15(22)18-9-12(20)19-13(16(23)24)10-7-4-3-5-8-10/h10-11,13H,2-9,17H2,1H3,(H,18,22)(H,19,20)(H,23,24).
What are the key properties of 2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid?
2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid has a molecular weight of 341.41 g/mol, XLogP of -0.05, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-amino-2-oxohexanoyl)amino]acetyl]amino]-2-cyclohexylacetic acid is sourced from PubChem (CID 70316081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).