5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoic acid

C23H35FN2O6 — CID 155189565

IUPAC5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoic acid
SMILESC[C@@H](OCc1ccc(CCCCC(=O)O)cc1F)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H35FN2O6/c1-15(19(11-12-20(25)27)26-22(30)32-23(2,3)4)31-14-17-10-9-16(13-18(17)24)7-5-6-8-21(28)29/h9-10,13,15,19H,5-8,11-12,14H2,1-4H3,(H2,25,27)(H,26,30)(H,28,29)/t15-,19+/m1/s1
InChIKeyWQLLPZWVNXLEET-BEFAXECRSA-N
MW454.54 g/mol
LogP3.69
Rot. Bonds13

About 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoic acid

5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoic acid (PubChem CID 155189565) has the molecular formula C23H35FN2O6 and a molecular weight of 454.54 g/mol. Its IUPAC name is 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoic acid
PubChem CID155189565
Molecular FormulaC23H35FN2O6
Molecular Weight454.54 g/mol
Exact Mass454.25
IUPAC Name5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoic acid
SMILESC[C@@H](OCc1ccc(CCCCC(=O)O)cc1F)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H35FN2O6/c1-15(19(11-12-20(25)27)26-22(30)32-23(2,3)4)31-14-17-10-9-16(13-18(17)24)7-5-6-8-21(28)29/h9-10,13,15,19H,5-8,11-12,14H2,1-4H3,(H2,25,27)(H,26,30)(H,28,29)/t15-,19+/m1/s1
InChIKeyWQLLPZWVNXLEET-BEFAXECRSA-N
XLogP3.69
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoic 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 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoic acid?
The IUPAC name of 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoic acid (CID 155189565) is 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoic acid.
What is the SMILES notation for 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoic acid?
The canonical SMILES for 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoic acid is C[C@@H](OCc1ccc(CCCCC(=O)O)cc1F)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoic acid?
The InChIKey is WQLLPZWVNXLEET-BEFAXECRSA-N. The full InChI is InChI=1S/C23H35FN2O6/c1-15(19(11-12-20(25)27)26-22(30)32-23(2,3)4)31-14-17-10-9-16(13-18(17)24)7-5-6-8-21(28)29/h9-10,13,15,19H,5-8,11-12,14H2,1-4H3,(H2,25,27)(H,26,30)(H,28,29)/t15-,19+/m1/s1.
What are the key properties of 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoic acid?
5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoic acid has a molecular weight of 454.54 g/mol, XLogP of 3.69, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]-3-fluorophenyl]pentanoic acid is sourced from PubChem (CID 155189565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).