4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C29H53N3O11 — CID 159221397

IUPAC4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)C(N)CCC(=O)O.CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O7.C9H17NO4/c1-12(2)11-14(22-18(27)29-20(6,7)8)16(25)21-13(9-10-15(23)24)17(26)28-19(3,4)5;1-9(2,3)14-8(13)6(10)4-5-7(11)12/h12-14H,9-11H2,1-8H3,(H,21,25)(H,22,27)(H,23,24);6H,4-5,10H2,1-3H3,(H,11,12)
InChIKeyKRSUAJIDIIPSSU-UHFFFAOYSA-N
MW619.75 g/mol
LogP3.14
Rot. Bonds13

About 4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 159221397) has the molecular formula C29H53N3O11 and a molecular weight of 619.75 g/mol. Its IUPAC name is 4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID159221397
Molecular FormulaC29H53N3O11
Molecular Weight619.75 g/mol
Exact Mass619.37
IUPAC Name4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)C(N)CCC(=O)O.CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O7.C9H17NO4/c1-12(2)11-14(22-18(27)29-20(6,7)8)16(25)21-13(9-10-15(23)24)17(26)28-19(3,4)5;1-9(2,3)14-8(13)6(10)4-5-7(11)12/h12-14H,9-11H2,1-8H3,(H,21,25)(H,22,27)(H,23,24);6H,4-5,10H2,1-3H3,(H,11,12)
InChIKeyKRSUAJIDIIPSSU-UHFFFAOYSA-N
XLogP3.14
TPSA220.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.75
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 159221397) is 4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)C(N)CCC(=O)O.CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is KRSUAJIDIIPSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O7.C9H17NO4/c1-12(2)11-14(22-18(27)29-20(6,7)8)16(25)21-13(9-10-15(23)24)17(26)28-19(3,4)5;1-9(2,3)14-8(13)6(10)4-5-7(11)12/h12-14H,9-11H2,1-8H3,(H,21,25)(H,22,27)(H,23,24);6H,4-5,10H2,1-3H3,(H,11,12).
What are the key properties of 4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 619.75 g/mol, XLogP of 3.14, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 159221397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).