2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyloxy]acetic acid

C20H37N3O8 — CID 10647098

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyloxy]acetic acid
SMILESCC(C)(C)OC(=O)NCCCN(CCCCNC(=O)OCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O8/c1-19(2,3)30-17(27)22-11-9-13-23(18(28)31-20(4,5)6)12-8-7-10-21-16(26)29-14-15(24)25/h7-14H2,1-6H3,(H,21,26)(H,22,27)(H,24,25)
InChIKeyHADUDZKBFBPICR-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.73
Rot. Bonds11

About 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyloxy]acetic acid

2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyloxy]acetic acid (PubChem CID 10647098) has the molecular formula C20H37N3O8 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyloxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyloxy]acetic acid
PubChem CID10647098
Molecular FormulaC20H37N3O8
Molecular Weight447.53 g/mol
Exact Mass447.26
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyloxy]acetic acid
SMILESCC(C)(C)OC(=O)NCCCN(CCCCNC(=O)OCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O8/c1-19(2,3)30-17(27)22-11-9-13-23(18(28)31-20(4,5)6)12-8-7-10-21-16(26)29-14-15(24)25/h7-14H2,1-6H3,(H,21,26)(H,22,27)(H,24,25)
InChIKeyHADUDZKBFBPICR-UHFFFAOYSA-N
XLogP2.73
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyloxy]acetic acid?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyloxy]acetic acid (CID 10647098) is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyloxy]acetic acid.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyloxy]acetic acid?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyloxy]acetic acid is CC(C)(C)OC(=O)NCCCN(CCCCNC(=O)OCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyloxy]acetic acid?
The InChIKey is HADUDZKBFBPICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O8/c1-19(2,3)30-17(27)22-11-9-13-23(18(28)31-20(4,5)6)12-8-7-10-21-16(26)29-14-15(24)25/h7-14H2,1-6H3,(H,21,26)(H,22,27)(H,24,25).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyloxy]acetic acid?
2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyloxy]acetic acid has a molecular weight of 447.53 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylcarbamoyloxy]acetic acid is sourced from PubChem (CID 10647098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).