2-(dodecanoylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid

C26H42N2O5 — CID 75599568

IUPAC2-(dodecanoylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCCCCCCCCCCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C26H42N2O5/c1-2-3-4-5-6-7-8-9-13-19-24(29)28-23(25(30)31)18-14-15-20-27-26(32)33-21-22-16-11-10-12-17-22/h10-12,16-17,23H,2-9,13-15,18-21H2,1H3,(H,27,32)(H,28,29)(H,30,31)
InChIKeyRFQCIIUOBOYEDE-UHFFFAOYSA-N
MW462.63 g/mol
LogP5.57
Rot. Bonds19

About 2-(dodecanoylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid

2-(dodecanoylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 75599568) has the molecular formula C26H42N2O5 and a molecular weight of 462.63 g/mol. Its IUPAC name is 2-(dodecanoylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name2-(dodecanoylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID75599568
Molecular FormulaC26H42N2O5
Molecular Weight462.63 g/mol
Exact Mass462.31
IUPAC Name2-(dodecanoylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCCCCCCCCCCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C26H42N2O5/c1-2-3-4-5-6-7-8-9-13-19-24(29)28-23(25(30)31)18-14-15-20-27-26(32)33-21-22-16-11-10-12-17-22/h10-12,16-17,23H,2-9,13-15,18-21H2,1H3,(H,27,32)(H,28,29)(H,30,31)
InChIKeyRFQCIIUOBOYEDE-UHFFFAOYSA-N
XLogP5.57
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(dodecanoylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of 2-(dodecanoylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 75599568) is 2-(dodecanoylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 2-(dodecanoylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for 2-(dodecanoylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid is CCCCCCCCCCCC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(dodecanoylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is RFQCIIUOBOYEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O5/c1-2-3-4-5-6-7-8-9-13-19-24(29)28-23(25(30)31)18-14-15-20-27-26(32)33-21-22-16-11-10-12-17-22/h10-12,16-17,23H,2-9,13-15,18-21H2,1H3,(H,27,32)(H,28,29)(H,30,31).
What are the key properties of 2-(dodecanoylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid?
2-(dodecanoylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 462.63 g/mol, XLogP of 5.57, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecanoylamino)-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 75599568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).