2-[[2-[6-aminohexanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetic acid

C15H27N3O6 — CID 155490453

IUPAC2-[[2-[6-aminohexanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)NCC(=O)O)C(=O)CCCCCN
InChIInChI=1S/C15H27N3O6/c1-15(2,3)24-14(23)18(10-11(19)17-9-13(21)22)12(20)7-5-4-6-8-16/h4-10,16H2,1-3H3,(H,17,19)(H,21,22)
InChIKeyQRDUDKZYQNLGCK-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.47
Rot. Bonds9

About 2-[[2-[6-aminohexanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetic acid

2-[[2-[6-aminohexanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetic acid (PubChem CID 155490453) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[[2-[6-aminohexanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[6-aminohexanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetic acid
PubChem CID155490453
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Name2-[[2-[6-aminohexanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)NCC(=O)O)C(=O)CCCCCN
InChIInChI=1S/C15H27N3O6/c1-15(2,3)24-14(23)18(10-11(19)17-9-13(21)22)12(20)7-5-4-6-8-16/h4-10,16H2,1-3H3,(H,17,19)(H,21,22)
InChIKeyQRDUDKZYQNLGCK-UHFFFAOYSA-N
XLogP0.47
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[[2-[6-aminohexanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[6-aminohexanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetic acid (CID 155490453) is 2-[[2-[6-aminohexanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[6-aminohexanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[6-aminohexanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)NCC(=O)O)C(=O)CCCCCN.
What is the InChIKey of 2-[[2-[6-aminohexanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetic acid?
The InChIKey is QRDUDKZYQNLGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O6/c1-15(2,3)24-14(23)18(10-11(19)17-9-13(21)22)12(20)7-5-4-6-8-16/h4-10,16H2,1-3H3,(H,17,19)(H,21,22).
What are the key properties of 2-[[2-[6-aminohexanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetic acid?
2-[[2-[6-aminohexanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetic acid has a molecular weight of 345.40 g/mol, XLogP of 0.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-aminohexanoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 155490453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).